Mrv0541 02231220502D          

 30 33  0  0  1  0            999 V2000
   12.9515   -7.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413   -7.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681   -6.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7151   -9.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209   -6.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4944   -5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -8.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0086   -8.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822   -7.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012   -7.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7515   -7.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8165   -6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175   -8.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7596   -5.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6276   -5.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5869   -8.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1652   -8.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9256   -7.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5949   -7.0048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0902   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8213   -5.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732   -7.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5039   -7.6308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5119   -6.1840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2669   -5.8514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8795   -6.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958   -9.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3378   -5.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5695   -4.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0389   -5.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
 16  7  1  0  0  0  0
  7  8  1  0  0  0  0
 18  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 26  1  0  0  0  0
 16 23  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  2  0  0  0  0
 22 20  1  0  0  0  0
 25 21  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  6  0  0  0
 16  4  1  1  0  0  0
 18  3  1  1  0  0  0
 22  2  1  6  0  0  0
 19  1  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024062

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
YCLWEYIBFOLMEM-FNLRALKVSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.4599

> <EXACT_MASS>
362.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.44416314943781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,17-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.706515023333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.904492768528225

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.576202852610873

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3299891188794426

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
95.64809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrocortisone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024062

> <GENERIC_NAME>
17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione

$$$$