3a,16b-Dihydroxyandrostenone.mol
  Mrv0541 02231218262D          

 25 28  0  0  0  0            999 V2000
   -2.4762   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8808   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8808    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0473    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.8250    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  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 11 20  1  1  0  0  0
  1 21  1  0  0  0  0
  3 22  2  0  0  0  0
 17 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000309

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-6-5-15-14(16(18)8-13(21)10-18)4-3-11-7-12(20)9-17(22)19(11,15)2/h9,11,13-16,20-21H,3-8,10H2,1-2H3/t11?,13-,14+,15-,16-,18+,19-/m0/s1

> <INCHI_KEY>
CUPQSMZELNNSIR-AATVIRSZSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8990852524004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10S,11S,13S,15R)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-3-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.938353667333334

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5626729578615

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.93134034859017

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2404771277091085

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.9485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3a,16b-dihydroxyandrostenone

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000309

> <GENERIC_NAME>
3a,16b-Dihydroxyandrostenone

> <SYNONYMS>
3a,16b-Dihydroxyandrostenone

$$$$