3b,17a,21-Trihydroxypregnenone.mol
  Mrv0541 02231218292D          

 28 31  0  0  0  0            999 V2000
   -2.4157   -1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.8108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1567   -0.3983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9413   -0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    0.6816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7417    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.4267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1567    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -0.3983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9867   -0.8108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9867    0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    1.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -2.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    0.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    0.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
 14 22  1  0  0  0  0
 12 23  1  6  0  0  0
  1 24  1  0  0  0  0
  3 25  2  0  0  0  0
 19 26  1  6  0  0  0
  8 27  1  1  0  0  0
  9 28  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000382

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@](O)(CCO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(O)=CC(=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-19-7-5-17-15(16(19)6-8-21(19,25)9-10-22)4-3-13-11-14(23)12-18(24)20(13,17)2/h12-13,15-17,22-23,25H,3-11H2,1-2H3/t13?,15-,16-,17-,19-,20-,21-/m0/s1

> <INCHI_KEY>
RJKJQHWLCLYSHD-DGFNXGTDSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.4764

> <EXACT_MASS>
348.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0141301568861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10S,11S,14S,15S)-5,14-dihydroxy-14-(2-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-3-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.387887568

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.275124804784568

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.837460603742011

> <JCHEM_PKA_STRONGEST_BASIC>
-2.413699285728761

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
97.84179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10S,11S,14S,15S)-5,14-dihydroxy-14-(2-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000382

> <GENERIC_NAME>
3b,17a,21-Trihydroxypregnenone

> <SYNONYMS>
17,21-Dihydroxypregnenolone; 17a,21-Dihydroxypregnenolone; 3b,17a,21-Trihydroxypregn-5-en-20-one; 3b,17a,21-Trihydroxypregnenone

$$$$