91475
  -OEChem-04182403002D

 58 61  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
    7.0628   -1.2208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -1.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -2.2693    0.0000 C   0  0  2  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
    7.0628    0.7792    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
    8.8750    0.5839    0.0000 C   0  0  2  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
    6.1808   -2.7901    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
    9.4586   -0.2208    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
    7.9288    1.2792    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
    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
    9.1857    1.5344    0.0000 C   0  0  0  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
    7.8022   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.1193    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
    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
    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
    9.4875    0.6801    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
    5.7835   -3.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.2630    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
    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
    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
    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
    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
    3.2075   -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 22  1  0  0  0  0
  1 57  1  0  0  0  0
  2 23  2  0  0  0  0
  3 24  1  0  0  0  0
  3 58  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  1  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  1  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 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  1  0  0  0
 13 35  1  0  0  0  0
 14 17  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
 16 21  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
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  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
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91475

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAEAAAAAAGIyPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-1-[(5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-1-[(5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-1-[(5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-1-[(5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-1-[(5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O3/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/h13-18,22-23H,3-12H2,1-2H3/t13-,14?,15+,16+,17+,18-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CYKYBWRSLLXBOW-SIDISFDHSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
334.25079494

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
334.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.25079494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
22  1  3
13  23  5
4  25  5
5  26  6
6  27  6
7  19  5
8  20  5
9  28  5

$$$$