Mrv1652305261923522D          

 27 30  0  0  1  0            999 V2000
   12.5242   -8.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292   -9.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8383   -9.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6004   -6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556   -8.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2024   -7.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8534  -10.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5505  -10.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615   -9.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527   -8.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3586   -8.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -7.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4256  -10.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084   -8.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1769   -6.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1228  -10.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950  -10.1535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5170   -9.2130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7863   -8.8299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2141   -8.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4658   -8.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9541   -7.6608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0892   -9.2711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1806   -7.9474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9763   -6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9979  -10.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2901   -8.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 15  1  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
 18  8  1  0  0  0  0
  9 17  1  0  0  0  0
  9 11  1  0  0  0  0
 19 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 20 14  1  0  0  0  0
 15 25  2  0  0  0  0
 22 15  1  1  0  0  0
 16 23  1  0  0  0  0
 17 26  1  1  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  6  0  0  0
 22 24  1  0  0  0  0
 19  3  1  6  0  0  0
 20  2  1  6  0  0  0
 18  1  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB021942

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12C[C@@H](O)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
ZAKJZPQDUPCXSD-YRWKUUEZSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.477

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92163096222343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2R,5S,10S,11S,13R,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.350547385666667

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.204289505503816

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.750568179059915

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243343576704

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
95.27219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2R,5S,10S,11S,13R,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethanone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021942

> <GENERIC_NAME>
16-alpha-Hydroxypregnenolone

$$$$