3b,16a-Dihydroxy-androstenone sulfate.mol
  Mrv0541 02231218292D          

 29 32  0  0  0  0            999 V2000
   -3.0397   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5327   -0.0957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3173   -0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    0.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3173    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327    0.7293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5327    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -0.0957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6108   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6108    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -0.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    0.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -0.9207    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
  1 20  1  0  0  0  0
  3 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 11 25  1  6  0  0  0
 17 27  1  6  0  0  0
  8 28  1  1  0  0  0
  9 29  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000386

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O6S/c1-18-6-5-15-14(16(18)9-13(10-18)25-26(22,23)24)4-3-11-7-12(20)8-17(21)19(11,15)2/h8,11,13-16,20H,3-7,9-10H2,1-2H3,(H,22,23,24)/t11?,13-,14-,15+,16+,18-,19+/m1/s1

> <INCHI_KEY>
AWUIWQRSWWITFQ-LZRZFMTJSA-N

> <FORMULA>
C19H28O6S

> <MOLECULAR_WEIGHT>
384.487

> <EXACT_MASS>
384.160659318

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.66013753203234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2S,10S,11S,13R,15R)-5-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-13-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
2.9933394353333336

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.931340348576041

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3858080239390063

> <JCHEM_PKA_STRONGEST_BASIC>
-5.453231730950166

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
96.94029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,10S,11S,13R,15R)-5-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-13-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000386

> <GENERIC_NAME>
3b,16a-Dihydroxyandrostenone sulfate

> <SYNONYMS>
16a-Hydroxydehydroepiandrosterone 3-sulfate; 16a-Hydroxydehydroisoandrosterone sulfate; 3b,16a-Dihydroxy-5-androsten-17-one 3-sulfate; 3b,16a-Dihydroxy-androstenone sulfate; 3b,16a-Dihydroxyandrostenone sulfate; 3b,16a-Dihydroxyandrostenone sulfic acid

$$$$