Mrv0541 02231220502D          

 29 32  0  0  1  0            999 V2000
   16.0925   -9.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5717   -9.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0687   -8.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8859  -10.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6967   -8.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9042   -6.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376  -10.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2252   -9.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6604   -8.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1031   -8.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216   -9.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0091   -8.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1114  -10.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717   -7.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5783   -6.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7989   -9.8726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3728   -9.9612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1740   -8.9606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8615   -8.5046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5777   -7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3842   -7.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7835   -6.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4353   -8.5932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7478   -9.0492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8104   -7.6812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1672   -6.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6852  -10.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6455   -7.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1945   -6.0015    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  1  6  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  2  0  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>
BMDB0006755

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CCC(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](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/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14+,15+,16?,19-,20+,21+/m1/s1

> <INCHI_KEY>
XWYBFXIUISNTQG-XPYNSANSSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.4764

> <EXACT_MASS>
348.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.15085783198822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.2464393446666664

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.29638219625436

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864708713462385

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356961956512448

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
95.27619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006755

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

> <SYNONYMS>
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione; 5beta-Pregnane-3alpha,21-diol-11,20-dione

$$$$