3b,15b,17a-Trihydroxy-Pregnenone.mol
  Mrv0541 02231218282D          

 28 31  0  0  0  0            999 V2000
   -2.1951   -1.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -1.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.8143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3773   -0.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619   -0.6567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6468    0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    0.6782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9623    1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    0.4232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3773    1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628    0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7662   -0.8143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7662    0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    1.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -2.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    0.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628    0.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773   -1.2268    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
 12 22  1  6  0  0  0
 10 23  1  1  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>
CHEM034816

> <DATABASE_NAME>
chemdb

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

> <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-HETPMVKVSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.4764

> <EXACT_MASS>
348.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74363072054646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10R,11S,12R,14R,15S)-14-ethyl-5,12,14-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]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>
0

> <JCHEM_PKA>
14.172119882097082

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.746149664673526

> <JCHEM_PKA_STRONGEST_BASIC>
-2.875143237851356

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
97.50559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10R,11S,12R,14R,15S)-14-ethyl-5,12,14-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
80380-40-1

$$$$