70697653
  -OEChem-05112418302D

 52 55  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    0.8575    0.0000 C   0  0  1  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
    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
    8.3393    1.1623    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
    8.3393   -0.4472    0.0000 C   0  0  0  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
    4.7510   -0.6493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5431   -1.6840    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
    5.6451   -2.2117    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
    9.7319   -0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7319    0.9453    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
    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
    7.9018    1.6016    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
    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
    4.7630   -0.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5685    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
    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
    9.3675   -0.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2335   -0.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0964    0.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0964    0.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2335    1.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3675    1.4469    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
    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
  7  1  1  1  0  0  0
  1 49  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  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 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  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 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 17 41  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
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70697653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O2/c1-19(2)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-20(17,3)18(19)22/h10,14-18,22H,4-9,11H2,1-3H3/t14?,15-,16-,17+,18+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JYCITEUSLNKPHC-RPIJFZLTSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
302.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
302.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2C3CCC4=CC(=O)CCC4C3CCC2(C1O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC([C@@H]2O)(C)C)CCC4=CC(=O)CCC34

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.224580195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
12  19  3
3  14  5
4  23  6
5  24  5
6  25  6

$$$$