7092657
  -OEChem-05042402072D

 52 55  0     1  0  0  0  0  0999 V2000
    9.1493    1.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.5791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.0791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.5859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.8133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6219    2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414    2.7672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420    1.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -2.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    1.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 51  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  6  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 34  1  6  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  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 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7092657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgCIAKBSAAAAAAAgAAAICAEAAEgAABIAAAAAQAAEgAAIAYOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</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-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4<I>H</I>-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-oxidanyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JRNSSSJKIGAFCT-YDSAWKJFSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
302.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
302.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C)O)CCC4C3(C=CC(=O)C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.224580195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
8  1  5
13  34  6
3  16  5
4  23  6
5  24  5
6  25  6
7  17  5

$$$$