440705
  -OEChem-10181014492D

 56 59  0     1  0  0  0  0  0999 V2000
    2.5357   -2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.2792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.7208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -1.2208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.7208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -1.2277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.5839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.2765    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1642    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -1.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -1.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -0.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815    2.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 55  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  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 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  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 22  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
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGCIAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-1-(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_INCHI>
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MOIQRAOBRXUWGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
332.235145

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
332.47698

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)CO)CC=C4C3(CCC(C4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC2C(=O)CO)CC=C4C3(CCC(C4)O)C

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.235145

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
4  16  3
5  12  3
6  14  3
7  11  3
8  19  3
9  21  3

$$$$