25068278
  -OEChem-05042417092D

 60 64  0     1  0  0  0  0  0999 V2000
    2.5357   -3.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.0291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -1.5359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.5291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -1.0291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -2.5775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.0291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786   -0.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    0.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145    3.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815    2.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9996    3.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  1 55  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  6  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  6  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  1  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  2  0  0  0  0
 23 57  1  0  0  0  0
 24 26  2  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25068278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAQAAAAAwYMGAAAAAAEDBAAAAGgAACAAADxSgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkgAAIiAeAwPAPgAAAAAAAAADAAAYAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34O/c1-24-14-12-19(26)16-18(24)8-9-20-22-11-10-21(17-6-4-3-5-7-17)25(22,2)15-13-23(20)24/h3-7,10,18-20,22-23,26H,8-9,11-16H2,1-2H3/t18-,19+,20-,22-,23-,24-,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SINAMTXBCYKFDL-WBJZGETLSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
350.260965704

> <PUBCHEM_MOLECULAR_FORMULA>
C25H34O

> <PUBCHEM_MOLECULAR_WEIGHT>
350.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2CCC4(C3CC=C4C5=CC=CC=C5)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CC=CC=C5)C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.260965704

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
18  1  6
2  27  6
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
3  15  5
4  28  5
5  29  6
6  30  6
7  19  5

$$$$