56927970
  -OEChem-04252412252D

 74 77  0     1  0  0  0  0  0999 V2000
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   11.5855    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.9229   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6500    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6451   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6285    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2283    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 63  1  0  0  0  0
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 27  3  1  1  0  0  0
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 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
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 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 64  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 67  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
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 30 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56927970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(1R,4S)-4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>R</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-7-hydroxy-17-[(2<I>R</I>,5<I>S</I>)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-oxidanyl-heptan-2-yl]-7-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(1R,4S)-4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LFFHZNXDGBQZCO-GXKBHXPCSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
416.32904526

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.32904526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
14  1  6
11  20  5
15  22  6
27  3  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$