Mrv0541 02251208062D          

 22 25  0  0  1  0            999 V2000
   14.3313  -10.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1796  -11.2399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4691  -10.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7505  -11.2273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7437  -12.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4543  -12.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472  -13.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7292  -13.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0183  -13.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3002  -13.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5896  -13.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8716  -13.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5964  -12.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3144  -12.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0257  -12.4585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0401  -11.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1729  -12.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550  -12.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4459  -11.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9666  -10.9921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2695  -10.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0396  -10.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
  4 22  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB029113

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13?,14?,15-,16-,17?,18-,19-/m0/s1

> <INCHI_KEY>
YQDZGFAYWGWSJK-UALLODJUSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.80824610799756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,14S,15S,17S)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.056658500666667

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.112652389170865

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.483112915121072

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8462904177952044

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.0223

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,14S,15S,17S)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029113

> <GENERIC_NAME>
11beta-Hydroxytestosterone

$$$$