441822
  -OEChem-06252205312D

 85 88  0     1  0  0  0  0  0999 V2000
   10.4586   -0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    0.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    2.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.2906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.7906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.2906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.7906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.7974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.9647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.7613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4037   -2.8462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2352    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -4.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -4.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    3.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5578    4.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -1.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179   -2.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -2.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -2.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -2.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407   -0.2536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -1.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.9798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -2.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -1.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    1.8647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    1.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    0.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -3.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -4.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -4.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -4.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -4.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -3.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    1.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    1.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    2.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -0.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    3.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    3.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    4.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4300    4.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511    4.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3636    2.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0981    1.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5769    2.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9352    4.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 62  1  0  0  0  0
  2 17  2  0  0  0  0
 21  3  1  1  0  0  0
  3 72  1  0  0  0  0
 27  4  1  6  0  0  0
  4 75  1  0  0  0  0
 28  5  1  6  0  0  0
  5 76  1  0  0  0  0
  6 30  2  0  0  0  0
  7 35  1  0  0  0  0
  7 85  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  6  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 38  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  1  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 39  1  6  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 16 45  1  6  0  0  0
 18 25  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 27  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 33  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 34  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 35  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAAgBEBIAAQAAQAAFwAAJAAOK7PTPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hexyl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,8<I>S</I>,9<I>R</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,16<I>R</I>,17<I>R</I>)-17-[(2<I>R</I>)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_NAME>
(2R,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,8S,9R,10R,13R,14S,16R,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-2,6-bis(oxidanyl)-3-oxidanylidene-heptan-2-yl]-2,3,16-tris(oxidanyl)-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(1R)-1,5-dihydroxy-2-keto-1,5-dimethyl-hexyl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VVBWBGOEAVGFTN-SYJGCRHZSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
520.34000387

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O7

> <PUBCHEM_MOLECULAR_WEIGHT>
520.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.34000387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
10  38  5
11  23  5
12  39  6
16  45  6
21  3  5
27  4  6
28  5  6
8  19  6
9  20  5

$$$$
