8955
  -OEChem-04150811112D

 55 58  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    2.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 55  1  0  0  0  0
  2 21  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 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  1  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  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 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  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  1  0  0  0  0
 16 41  1  0  0  0  0
 16 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 22  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 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
3.6

> <PUBCHEM_EXACT_MASS>
316.24023

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.47758

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)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(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24023

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
3  15  5
4  24  6
5  25  5
6  26  6
7  18  5
9  21  5

$$$$