Mrv1652306031609332D          

 27 30  0  0  0  0            999 V2000
    1.5767   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535    3.3770    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
    2.8919    2.2807    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
    0.4555    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
   -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  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
   -2.3363    3.4899    0.0000 C   0  0  0  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
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  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
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    1.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    4.3127    0.0000 O   0  0  0  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
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 15  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045662

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3

> <INCHI_KEY>
IIVBFTNIGYRNQY-UHFFFAOYSA-N

> <FORMULA>
C23H30O4

> <MOLECULAR_WEIGHT>
370.489

> <EXACT_MASS>
370.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.99683487707645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-acetyl-8,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.4236971830000007

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.59778708949368

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.822209719713623

> <JCHEM_PKA_STRONGEST_BASIC>
-4.773619466173352

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
104.18029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-8,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
nomegestrol acetate

> <CAS>
58652-20-3

$$$$