Mrv0541 02231219512D          

 28 31  0  0  1  0            999 V2000
    8.5756   -4.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0045   -4.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190   -4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734   -6.7747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5734   -7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -6.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -8.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -6.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   -6.7747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0023   -7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878   -6.3622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2878   -8.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7169   -5.5372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7169   -6.3622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0023   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879   -5.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   -5.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9444   -5.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9350   -6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7114   -4.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6974   -7.1733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -7.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9983   -6.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -7.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720   -6.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -5.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6  5  1  0  0  0  0
 17 15  1  0  0  0  0
 11 16  1  0  0  0  0
 18 17  1  0  0  0  0
 13 11  1  0  0  0  0
 13 18  1  0  0  0  0
 19 15  1  0  0  0  0
 16 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 10  9  1  0  0  0  0
 15 22  1  1  0  0  0
 16 23  1  6  0  0  0
 13 24  1  6  0  0  0
 11 25  1  1  0  0  0
 10 26  2  0  0  0  0
  5 27  1  1  0  0  0
  2 19  1  0  0  0  0
 18 28  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023282

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16?,19+,20-,21-/m0/s1

> <INCHI_KEY>
FUFLCEKSBBHCMO-IWBQTIMDSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.4446

> <EXACT_MASS>
344.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.881793516992246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,17-dione

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.408105811333334

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.82102388247558

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864704868727241

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2953240661973906

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
95.07479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-dehydrocorticosterone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023282

> <GENERIC_NAME>
11-Dehydrocorticosterone

$$$$