Marvin  10030613192D          

 25 28  0  0  1  0            999 V2000
   -1.7029    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4405    0.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1531    2.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9884   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17  8  1  0  0  0  0
 14 16  1  0  0  0  0
 16  9  1  0  0  0  0
 12  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14  5  1  0  0  0  0
 24  6  1  0  0  0  0
  6 11  1  1  0  0  0
  6  1  1  0  0  0  0
 10 20  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
  4  5  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
  2  1  1  0  0  0  0
 22  3  1  0  0  0  0
 22  2  1  0  0  0  0
 12 13  1  6  0  0  0
 14 15  1  1  0  0  0
 16 19  1  6  0  0  0
 17 18  1  1  0  0  0
 20 21  1  1  0  0  0
 22 23  1  6  0  0  0
 24 25  1  1  0  0  0
M  END
> <ID>
CHEBI:36714

> <NAME>
5beta-androstane-3alpha,17beta-diol

> <STAR>
3

> <SYNONYM>
5-beta-androstane-3-alpha,17-beta-diol; 3alpha,17beta-dihydroxyetiocholane; (3alpha,5beta,17beta)-androstane-3,17-diol

> <IUPAC_NAME>
5beta-androstane-3alpha,17beta-diol

> <FORMULA>
C19H32O2

> <MASS>
292.45618

> <MONOISOTOPIC_MASS>
292.24023

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1

> <INCHIKEY>
CBMYJHIOYJEBSB-GCXXXECGSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2559485

> <CAS_REGISTRY_NUMBER>
1851-23-6

> <CHEMIDPLUS>
1851-23-6

> <NIST_CHEMISTRY_WEBBOOK>
1851-23-6

$$$$