Mrv1572004221607042D          

 29 32  0  0  1  0            999 V2000
   -4.1493    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    3.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  9  5  3  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15  2  1  1  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21  3  1  6  0  0  0
 21 10  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  6  0  0  0
 22 11  1  0  0  0  0
 22 19  1  0  0  0  0
 23  9  1  1  0  0  0
 23 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 16  2  0  0  0  0
 23 25  1  6  0  0  0
 15 26  1  6  0  0  0
 17 27  1  6  0  0  0
 18 28  1  1  0  0  0
 19 29  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020827

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@]([H])(C)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1

> <INCHI_KEY>
LVHOURKCKUYIGK-RGUJTQARSA-N

> <FORMULA>
C23H32O2

> <MOLECULAR_WEIGHT>
340.507

> <EXACT_MASS>
340.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.77876340663475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8S,10R,11S,14S,15S)-14-hydroxy-2,8,15-trimethyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.6407242470000005

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.528469492373542

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.841623813928187

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5556807112593534

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
101.94899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethisterone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dimethisteron

> <CAS>
79-64-1

$$$$