3032570
  -OEChem-05072418122D

 56 59  0     1  0  0  0  0  0999 V2000
    2.3079   -1.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -2.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221    2.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8331    0.9792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8331   -0.0208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9670   -0.5208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1010   -0.0208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1910   -0.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9670    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    1.2839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1010    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3629    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -1.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8331    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851   -2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0684    2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230   -0.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064   -0.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8371    0.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    1.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    1.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3918    1.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.5618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    0.8715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282   -0.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -0.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238    0.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238    0.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011   -2.1427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -1.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531    1.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8331    2.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131    1.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    0.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    0.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874   -2.7101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035    1.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    0.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -2.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    0.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046   -0.5929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1963    1.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6751    2.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406    3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -2.9787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 55  1  0  0  0  0
  2 23  1  0  0  0  0
  2 56  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  1  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3032570

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADwSAgAACCAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(8S,9S,10R,13S,14S,17S)-3,3-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(8S,9S,10R,13S,14S,17S)-3,3-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-3,3-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(8S,9S,10R,13S,14S,17S)-3,3-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,3-bis(oxidanyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(8S,9S,10R,13S,14S,17S)-3,3-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O3/c1-13(22)16-6-7-17-15-5-4-14-12-21(23,24)11-10-19(14,2)18(15)8-9-20(16,17)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RIVRCOOSXOIPAH-DWIKVQACSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
332.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
332.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(O)O)C)C

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
10  22  5
4  16  5
5  25  6
6  26  5
7  27  6
8  19  5

$$$$