9797605
  -OEChem-04242421452D

 58 61  0     1  0  0  0  0  0999 V2000
    8.0319    1.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.3091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.8091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.3091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.9956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.8159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4969    2.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041    2.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358    1.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744    2.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5087    2.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 50  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  6  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  1  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9797605

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-oxidanyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O2/c1-4-10-22(24)13-9-19-17-6-5-15-14-16(23)7-11-20(15,2)18(17)8-12-21(19,22)3/h14,17-19,24H,4-13H2,1-3H3/t17-,18+,19+,20+,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LZSOOHLAZHOTHJ-GUCLMQHLSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
330.255880323

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.255880323

> <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>
7  1  5
10  19  5
3  14  5
4  25  6
5  26  5
6  27  6

$$$$