Mrv1652310011600292D          

 30 33  0  0  1  0            999 V2000
    6.1315    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -0.6871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  1  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  1  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21  4  1  1  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 21 25  1  6  0  0  0
 26 12  1  0  0  0  0
 14 27  1  1  0  0  0
 15 28  1  6  0  0  0
 29 16  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000353

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1(O)C[C@](O)(CC)[C@@]2(C)CC[C@@]3([H])[C@@]([H])(CCC4([H])CC(O)=CC(=O)[C@]34C)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-4-21(25)11-16(23)18-14-6-5-12-9-13(22)10-17(24)20(12,3)15(14)7-8-19(18,21)2/h10,12,14-16,18,22-23,25H,4-9,11H2,1-3H3/t12?,14-,15+,16?,18-,19+,20+,21-/m1/s1

> <INCHI_KEY>
YXMCPINQJVUPGV-YLXYXXLNSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.483

> <EXACT_MASS>
348.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26334800689507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10R,11S,14R,15S)-14-ethyl-5,12,14-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-3-one

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.5158013876666674

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.17211847773293

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.246151293848993

> <JCHEM_PKA_STRONGEST_BASIC>
-2.875143237851356

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
97.50559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10R,11S,14R,15S)-14-ethyl-5,12,14-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000353

> <GENERIC_NAME>
3b,15b,17a-Trihydroxy-pregnenone

> <SYNONYMS>
(3beta,15beta)3,15,17-trihydroxy-Pregn-5-en-20-one; 3b,15b,17a-Trihydroxy-5-pregnen-20-one; 3b,15b,17a-Trihydroxy-Pregnenone; 3beta,15beta,17alpha-Trihydroxy-5-pregnen-20-one

$$$$