154831568
  -OEChem-06252205232D

160168  0     1  0  0  0  0  0999 V2000
   21.8779    3.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6098    3.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8547    1.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5751    0.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3186    1.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3390    1.6826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2011    1.1759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1150    1.6757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4691    1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1311    2.7172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3309    2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0707    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4614    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5634   -0.3385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1934    0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0375    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5793    1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.1823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7021    2.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0061    2.7100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6693    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0996    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3236   -0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9894    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1343    2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5801   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7134   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6447   -1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5740    4.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5740    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7050   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1480   -2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1480   -2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7380    2.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7265    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0632    0.6823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5867    1.1800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4700    2.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4584    1.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972    2.1823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    0.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312    1.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -2.3177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -2.8177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -1.3177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -2.3177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.8177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.8177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.3177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9306    0.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1343    3.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1174    3.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7209    2.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6340    3.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8357    3.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3044   -0.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4010   -0.4083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8048    0.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6257    0.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4237    0.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9875    2.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1894    2.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1801    2.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3073    2.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2241    2.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5388    2.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4648    1.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0577    1.1226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4797    0.6854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0900    0.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7195    0.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3188   -0.9374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1894    1.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6018    1.7218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7186    2.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9268    2.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5501    1.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7981   -2.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1892   -1.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5089    0.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1018   -0.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1098    3.8117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8861    4.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0383    4.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1122    4.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2661    4.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0359    3.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0950   -1.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4915   -2.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6123   -3.1492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4601   -3.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6837   -2.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6099   -2.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8401   -3.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6861   -3.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1976    2.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7193    1.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1200    0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0793    2.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6888    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9989    1.9738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8476    0.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1084   -0.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8591    1.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    0.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    0.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    3.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -4.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    0.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    0.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 37  1  1  6  0  0  0
 52  1  1  6  0  0  0
  2 49  1  0  0  0  0
 54  2  1  1  0  0  0
  3 49  2  0  0  0  0
  4 52  1  0  0  0  0
  4 56  1  0  0  0  0
  5 54  1  0  0  0  0
  5 60  1  0  0  0  0
 53  6  1  1  0  0  0
  6129  1  0  0  0  0
 55  7  1  6  0  0  0
  7133  1  0  0  0  0
 57  8  1  6  0  0  0
  8134  1  0  0  0  0
 58  9  1  6  0  0  0
  9135  1  0  0  0  0
 59 10  1  1  0  0  0
 10138  1  0  0  0  0
 61 11  1  6  0  0  0
 11139  1  0  0  0  0
 12 62  1  0  0  0  0
 63 12  1  6  0  0  0
 13 63  1  0  0  0  0
 13 66  1  0  0  0  0
 64 14  1  1  0  0  0
 14145  1  0  0  0  0
 65 15  1  6  0  0  0
 15148  1  0  0  0  0
 67 16  1  1  0  0  0
 69 16  1  1  0  0  0
 17 68  1  0  0  0  0
 17150  1  0  0  0  0
 18 69  1  0  0  0  0
 18 72  1  0  0  0  0
 70 19  1  6  0  0  0
 19155  1  0  0  0  0
 71 20  1  6  0  0  0
 20159  1  0  0  0  0
 73 21  1  1  0  0  0
 21160  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 36  1  6  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 23 75  1  1  0  0  0
 24 26  1  0  0  0  0
 24 33  1  0  0  0  0
 24 39  1  6  0  0  0
 25 30  1  0  0  0  0
 25 34  1  0  0  0  0
 25 42  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 76  1  1  0  0  0
 27 28  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 37  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 40  2  0  0  0  0
 31 35  1  0  0  0  0
 31 43  1  0  0  0  0
 31 81  1  6  0  0  0
 32 40  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 41  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 38  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 38  1  0  0  0  0
 35 44  1  0  0  0  0
 35 49  1  6  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 41  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 40 97  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 43 45  1  0  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 44 48  1  0  0  0  0
 44105  1  0  0  0  0
 44106  1  0  0  0  0
 45 48  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 46107  1  0  0  0  0
 46108  1  0  0  0  0
 46109  1  0  0  0  0
 47110  1  0  0  0  0
 47111  1  0  0  0  0
 47112  1  0  0  0  0
 48113  1  0  0  0  0
 48114  1  0  0  0  0
 50115  1  0  0  0  0
 50116  1  0  0  0  0
 50117  1  0  0  0  0
 51118  1  0  0  0  0
 51119  1  0  0  0  0
 51120  1  0  0  0  0
 52 53  1  0  0  0  0
 52121  1  0  0  0  0
 53 55  1  0  0  0  0
 53122  1  0  0  0  0
 54 57  1  0  0  0  0
 54123  1  0  0  0  0
 55 58  1  0  0  0  0
 55124  1  0  0  0  0
 56 58  1  0  0  0  0
 56125  1  0  0  0  0
 56126  1  0  0  0  0
 57 59  1  0  0  0  0
 57127  1  0  0  0  0
 58128  1  0  0  0  0
 59 61  1  0  0  0  0
 59130  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  1  0  0  0
 60131  1  0  0  0  0
 61132  1  0  0  0  0
 62136  1  0  0  0  0
 62137  1  0  0  0  0
 63 64  1  0  0  0  0
 63140  1  0  0  0  0
 64 65  1  0  0  0  0
 64141  1  0  0  0  0
 65 67  1  0  0  0  0
 65142  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  6  0  0  0
 66143  1  0  0  0  0
 67144  1  0  0  0  0
 68146  1  0  0  0  0
 68147  1  0  0  0  0
 69 70  1  0  0  0  0
 69149  1  0  0  0  0
 70 71  1  0  0  0  0
 70151  1  0  0  0  0
 71 73  1  0  0  0  0
 71152  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  6  0  0  0
 72153  1  0  0  0  0
 73154  1  0  0  0  0
 74156  1  0  0  0  0
 74157  1  0  0  0  0
 74158  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154831568

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFgAAPAAPI6PyPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] (4aR,6aS,6aR,6bS,8aS,10R,12aS,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4aR,6aS,6aR,6bS,8aS,10R,12aS,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-oxanyl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxymethyl]-3,4,5-trihydroxy-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-6-[[(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</I>,10<I>R</I>,12<I>a</I><I>S</I>,14<I>b</I><I>R</I>)-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-10-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydropicene-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aS,6aR,6bS,8aS,10R,12aS,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] (4aR,6aS,6aR,6bS,8aS,10R,12aS,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aR,6aS,6aR,6bS,8aS,10R,12aS,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methylol-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H86O21/c1-23-32(56)35(59)39(63)45(69-23)73-42-27(20-54)70-43(41(65)37(42)61)68-22-28-34(58)36(60)40(64)46(71-28)74-47(66)53-17-15-48(2,3)19-25(53)24-9-10-30-50(6)13-12-31(72-44-38(62)33(57)26(55)21-67-44)49(4,5)29(50)11-14-52(30,8)51(24,7)16-18-53/h9,23,25-46,54-65H,10-22H2,1-8H3/t23-,25+,26-,27-,28-,29+,30-,31+,32-,33-,34-,35+,36+,37-,38+,39+,40-,41-,42-,43-,44-,45-,46+,50+,51-,52-,53+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XPZZGRWYXQODIS-FEMOSHOBSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
1058.56615975

> <PUBCHEM_MOLECULAR_FORMULA>
C53H86O21

> <PUBCHEM_MOLECULAR_WEIGHT>
1059.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)OC(=O)[C@]45CC[C@]6(C(=CC[C@@H]7[C@@]6(CC[C@H]8[C@]7(CC[C@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
334

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1058.56615975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
74

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
27

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
37  1  6
52  1  6
59  10  5
61  11  6
63  12  6
64  14  5
65  15  6
67  16  5
69  16  5
70  19  6
54  2  5
71  20  6
73  21  5
22  36  6
23  75  5
24  39  6
25  42  5
26  76  5
31  81  6
35  49  6
53  6  5
60  62  5
66  68  6
55  7  6
72  74  6
57  8  6
58  9  6

$$$$
