441831
  -OEChem-04282423492D

 75 78  0     1  0  0  0  0  0999 V2000
   10.1248    0.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -3.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -4.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172    2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7312    3.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -0.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2754   -1.7458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8637    0.0657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1854   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -2.7874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0514    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743    1.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4473   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -3.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3923   -2.7947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2831   -0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4850    1.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2238    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7742    3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5464    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9589    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034    0.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706   -3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    0.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -0.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081   -1.1537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081   -0.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -0.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -3.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -3.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0563   -2.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855   -3.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -2.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -2.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -0.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -0.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783    1.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    1.5195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841    1.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0773    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5863    1.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -3.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536    3.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098    3.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531    4.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4186    4.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398    4.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3522    2.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0867    1.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5656    2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238    4.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
  1 63  1  0  0  0  0
 24  2  1  1  0  0  0
  2 64  1  0  0  0  0
 25  3  1  1  0  0  0
  3 65  1  0  0  0  0
  4 23  2  0  0  0  0
 27  5  1  6  0  0  0
  5 68  1  0  0  0  0
  6 31  1  0  0  0  0
  6 75  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  1  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  6  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  2  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 35  1  1  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 21  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 24  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 25  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  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 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
889

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAEDAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgJEBIAAAAAQAAEgAAJgAPK7PTPgAAAAAAAAABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,5<I>R</I>,10<I>S</I>,13<I>R</I>,17<I>S</I>)-2,3-dihydroxy-10,13-dimethyl-17-[(2<I>R</I>,3<I>R</I>)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME>
(2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,5R,10S,13R,17S)-10,13-dimethyl-17-[(2R,3R)-6-methyl-2,3,6-tris(oxidanyl)heptan-2-yl]-2,3-bis(oxidanyl)-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AEFMTBQZWMUASH-IILZZRPCSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
462.29813906

> <PUBCHEM_MOLECULAR_FORMULA>
C27H42O6

> <PUBCHEM_MOLECULAR_WEIGHT>
462.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)O)O)O)CC(=O)C4C3(CC(C(C4)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.29813906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
16  1  5
12  35  5
24  2  5
25  3  5
27  5  6
7  22  5
8  26  5
9  34  6

$$$$
