Mrv0541 02231220502D          

 29 32  0  0  1  0            999 V2000
   15.0291   -9.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5183   -9.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1047   -8.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8324  -11.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7002   -8.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8269   -7.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5133  -10.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2071  -10.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6570   -9.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -8.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3127   -9.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065   -9.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0860  -10.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0877   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6072   -6.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7798  -10.4036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3525  -10.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1672   -9.5106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8611   -9.0641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5926   -7.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   -8.3090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8094   -7.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4337   -9.1330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7400   -9.5795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8212   -8.2401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1882   -7.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6587  -10.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6604   -7.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2285   -6.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24  5  1  1  0  0  0
 25  6  1  1  0  0  0
  7 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 24  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 28  1  1  0  0  0
 21 23  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  1  0  0  0  0
 16  4  1  1  0  0  0
 18  3  1  1  0  0  0
 23  2  1  6  0  0  0
 19  1  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024061

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/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/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14+,15+,16?,17+,19-,20+,21+/m1/s1

> <INCHI_KEY>
CTTOFMJLOGMZRN-MGXYISIMSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.4764

> <EXACT_MASS>
348.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36353970018475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.0684258926666663

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.86472455281696

> <JCHEM_PKA_STRONGEST_BASIC>
-0.28581077557092904

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
95.17329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024061

> <GENERIC_NAME>
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione

$$$$