9838899
  -OEChem-05062404122D

 49 52  0     1  0  0  0  0  0999 V2000
    8.6500    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.8575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5431   -1.6840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -2.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111   -2.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9554   -2.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186   -1.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 46  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  6  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  6  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  1  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9838899

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3/t11-,14+,15-,16+,17+,18-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YSGQGNQWBLYHPE-CFUSNLFHSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
288.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
288.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.208930132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
9  1  5
10  18  6
12  33  5
3  22  6
4  15  5
5  23  5
6  24  6

$$$$