Mrv1652305261923532D          

 27 30  0  0  1  0            999 V2000
   11.6103   -5.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1544   -5.8797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8685   -5.4667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1544   -6.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5827   -5.8797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5827   -4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4402   -7.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4402   -5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8685   -4.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8685   -7.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5827   -6.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -6.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -5.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1544   -5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3055   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947   -7.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -6.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3267   -6.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5751   -5.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3055   -4.6368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3055   -5.4618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0901   -5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901   -4.3819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0901   -3.5569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3768   -3.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8065   -3.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8747   -4.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 14  1  1  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
  9  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  6  0  0  0
  5  1  1  1  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 26 24  1  0  0  0  0
 19 23  1  0  0  0  0
 23 20  1  0  0  0  0
 21 18  1  6  0  0  0
  5 21  1  0  0  0  0
 20 15  1  1  0  0  0
  6 20  1  0  0  0  0
 23 27  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB028344

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@](O)([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/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/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
MASCESDECGBIBB-HNXXTFFGSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.477

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.63240111514087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-hydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.0156650240000014

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.109278210716084

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.417379542655251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1313712193039143

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
95.03049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-hydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028344

> <GENERIC_NAME>
17-alpha,20-alpha-Dihydroxypregn-4-en-3-one

$$$$