epitiostanol
  CDK     0222171956

 25 29  0  0  0  0  0  0  0  0999 V2000
   -0.7126   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -3.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.8095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7126   -4.0565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4252   -2.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -3.2252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -4.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378   -3.2252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4252   -2.8095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7126   -4.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378   -4.0565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8525   -3.6408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -1.9781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8525   -2.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -1.5624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8525   -1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -0.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -4.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -2.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -3.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  3  2  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  6  3  1  0  0  0  0 
  3  7  1  0  0  0  0 
  3 22  1  6  0  0  0 
  4  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  4 23  1  6  0  0  0 
 10  5  1  0  0  0  0 
 11  6  1  0  0  0  0 
  6 12  1  0  0  0  0 
  6 24  1  1  0  0  0 
  7 13  1  0  0  0  0 
 14  8  1  0  0  0  0 
  9 12  1  0  0  0  0 
 14 10  1  0  0  0  0 
 10 15  1  6  0  0  0 
 11 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 11 25  1  6  0  0  0 
 16 13  1  0  0  0  0 
 14 15  1  6  0  0  0 
 16 18  1  1  0  0  0 
 16 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  1  0  0  0 
M  END
> <ID>
CHEBI:31546

> <NAME>
Epitiostanol

> <STAR>
2

> <SYNONYM>
thiodrol; Epitiostanol; epithiostanol

> <FORMULA>
C19H30OS; C19H30OS

> <MASS>
306.508

> <MONOISOTOPIC_MASS>
306.20174

> <CHARGE>
0

> <SMILES>
C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)O)[H])(CC[C@]1(C[C@H]5[C@@H](C2)S5)[H])[H])[H]

> <INCHI>
InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-/m0/s1

> <INCHIKEY>
OBMLHUPNRURLOK-XGRAFVIBSA-N

> <CAS_REGISTRY_NUMBER>
2363-58-8

> <KEGG_DRUG_ACCESSION>
D01265

$$$$