Mrv1533005141521462D          

 24 27  0  0  0  0            999 V2000
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   -1.1695   -3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -3.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -3.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5867   -2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -4.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9960   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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  8 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042384

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3

> <INCHI_KEY>
RCFJDVCRANOZEL-UHFFFAOYSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.59879086933634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-one

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.0414341313333337

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.210460626201627

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699503065253733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.804971792450698

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
94.12859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
pregn-5-ene-3,20-dione-17-ol

$$$$