Mrv0541 02231219372D          

 26 29  0  0  1  0            999 V2000
   15.5125  -11.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5125  -12.2466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2270  -12.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414  -12.2466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9414  -11.4216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2270  -11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6559  -12.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3704  -12.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3704  -11.4216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6559  -11.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0848  -11.0091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0848  -10.1841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3704   -9.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6559  -10.1841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8695  -11.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3544  -10.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8695   -9.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1244   -9.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1711   -9.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414   -9.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414  -10.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3704  -10.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7980  -12.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414  -13.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1711  -11.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6559  -11.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  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  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 12 19  1  1  0  0  0
 14 20  1  1  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
  2 23  1  6  0  0  0
  4 24  1  6  0  0  0
 11 25  1  6  0  0  0
 10 26  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0002984

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,17+,18-,19-/m0/s1

> <INCHI_KEY>
PIXFHVWJOVNKQK-PTXZMSDUSA-N

> <FORMULA>
C19H30O3

> <MOLECULAR_WEIGHT>
306.4397

> <EXACT_MASS>
306.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.217756527853766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.4585197396666674

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296395455171393

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.889387662141466

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562987745698

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.40139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxyandrosterone

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002984

> <GENERIC_NAME>
11-Hydroxyandrosterone

> <SYNONYMS>
11-beta-Hydroxyandrosterone; 11-hydroxy-androsterone; 11-Hydroxyetiocholanolone; 11beta-hydroxy-androsterone; 11beta-hydroxyandrosterone

$$$$