Mrv0541 02241204052D          

 23 26  0  0  1  0            999 V2000
   15.6604   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8535   -2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3015   -2.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5986   -3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0830   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5986   -4.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8140   -4.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8140   -3.7667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0994   -3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3848   -3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3848   -4.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0994   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0994   -5.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3848   -6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703   -5.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703   -5.0042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9564   -4.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2418   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2418   -5.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9564   -6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5272   -6.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9584   -2.9548    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  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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 19 21  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM041106

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,15,17-19,23H,6-12H2,1-3H3/t15-,17?,18?,19?,20-,21+/m0/s1

> <INCHI_KEY>
QTVNPWWLYMFLEI-IOHSXPNESA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.4617

> <EXACT_MASS>
314.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.81157695958644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,5S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-14-yl]ethan-1-one

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.175778971333335

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.39919072944214

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.368149263445197

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
94.6067

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,5S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-14-yl]ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
7-Dehydropregnenolone

$$$$