11954041
  -OEChem-05072400432D

 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
    5.3307    1.1286    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    0.6286    0.0000 C   0  0  1  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
    7.0628   -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
    8.8750    0.9333    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   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.6286    0.0000 C   0  0  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
    5.2868   -0.8783    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
    5.2787   -1.9199    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
    4.3599   -0.3142    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
    5.3307    2.1286    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
    3.4037   -1.9271    0.0000 C   0  0  0  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
    5.4640    0.0592    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
    6.1968    1.2486    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
    8.9833    2.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.3057    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
    5.9507    2.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    2.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    2.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.5260    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 42  1  0  0  0  0
 11  2  1  1  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 50  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  6  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  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
 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 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 18 24  3  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11954041

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAAD1SgmAIyBoAABgDAGiBCAAgCAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPoAABAAAQAADAAAYAADAAAYAADAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MTMZZIPTQITGCY-OLGWUGKESA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
326.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC(C3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O)OC

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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
15  17  8
15  19  8
17  20  8
19  22  8
11  2  5
20  23  8
22  23  8
4  14  5
5  25  6
6  26  5
7  27  6

$$$$