14687
  -OEChem-04242418502D

 50 53  0     1  0  0  0  0  0999 V2000
    8.5677    1.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.6286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.8783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4586    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4951    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031   -0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -3.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    2.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.5471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973    2.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 47  1  0  0  0  0
 21  2  1  1  0  0  0
  2 50  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  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 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  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 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  1  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  3  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgDAGiBCAAgAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwPAPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_NAME>
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JYILPERKVHXLNF-QMNUTNMBSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
300.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(CCC34)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C[C@H](CC[C@H]34)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.208930132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
8  1  5
11  32  5
21  2  5
3  23  6
4  14  5
5  24  5
6  25  6

$$$$