134688939
  -OEChem-04232403112D

 55 58  0     1  0  0  0  0  0999 V2000
    9.6285    1.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.4763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8242   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0640    1.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    2.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8211    2.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  1 55  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  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  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  6  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  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 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  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 23  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
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134688939

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/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/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RWBRUCCWZPSBFC-QIARORMSSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
316.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@H]1CC[C@@H]2[C@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.240230259

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  5
3  14  6
4  24  6
5  25  5
6  26  6
7  27  6
9  19  5

$$$$
