Mrv0541 02231218252D          

 28 31  0  0  1  0            999 V2000
   16.8978  -10.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2875  -10.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016  -11.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3670   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6449   -8.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2603  -11.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9748  -11.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4739  -10.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9589   -9.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1169  -10.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314   -9.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314  -11.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9748   -8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5359   -7.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5459  -11.0748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1169  -11.0748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9748  -10.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6893   -9.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4739   -8.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2603   -9.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7289   -7.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2603   -9.8373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5459  -10.2498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6893   -9.0122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9587   -8.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025  -11.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5757   -8.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3359   -7.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  4  1  1  0  0  0
 24  5  1  1  0  0  0
  6 15  1  0  0  0  0
  6  7  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
 15 23  1  0  0  0  0
 16 26  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  1  0  0  0
 19 24  1  0  0  0  0
 20 27  1  1  0  0  0
 22 20  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  1  0  0  0  0
 15  3  1  1  0  0  0
 22  2  1  6  0  0  0
 18  1  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB021923

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])C2CC[C@]2([H])C[C@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/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/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14?,15+,16-,17+,19-,20+,21+/m1/s1

> <INCHI_KEY>
RHQQHZQUAMFINJ-DSCSGEDNSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.4923

> <EXACT_MASS>
350.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.877828557885074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.8609250909999995

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.29639545517264

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864724749113215

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2504199529494925

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
96.20139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2S,5R,7R,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethanone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021923

> <GENERIC_NAME>
Tetrahydrocorticosterone

$$$$