Ketcher 07161515492D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    5.0162   -3.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -3.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7013   -1.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2896   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -2.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8827   -1.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -2.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7013   -0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    0.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -3.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -4.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  2  9  1  0     0  0
  1  3  1  0     0  0
  4  2  1  0     0  0
  4  7  1  0     0  0
  5  4  1  0     0  0
  5 10  1  0     0  0
  5 14  1  6     0  0
  6  5  1  0     0  0
  6  3  1  0     0  0
 16  6  1  0     0  0
  6 15  1  1     0  0
  8  7  1  0     0  0
 23  8  1  0     0  0
 23  9  1  0     0  0
 10 11  1  0     0  0
 17 11  1  0     0  0
 16 12  1  0     0  0
 13 12  1  0     0  0
 13 21  1  0     0  0
 16 17  1  0     0  0
 16 18  1  6     0  0
 17 21  1  0     0  0
 21 22  1  6     0  0
 23 24  2  0     0  0
  4 19  1  1     0  0
 17 20  1  1     0  0
  2 25  1  1     0  0
M  END
> <ID>
CHEBI:86377

> <NAME>
5beta-dihydroepitestosterone

> <DEFINITION>
An androstanoid with a 5β-configuration formed by reduction across the C4-C5 double bond of epitestosterone.

> <STAR>
3

> <SYNONYM>
5beta-dihydroepitestosterone; (5beta)-17alpha-hydroxyandrostan-3-one

> <IUPAC_NAME>
(5beta,17alpha)-17-hydroxyandrostan-3-one

> <FORMULA>
C19H30O2

> <MASS>
290.44030

> <MONOISOTOPIC_MASS>
290.22458

> <CHARGE>
0

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O

> <INCHI>
InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1

> <INCHIKEY>
NVKAWKQGWWIWPM-BNFYIPGJSA-N

> <REAXYS_REGISTRY_NUMBER>
3120177

> <PUBMED_CITATION>
21255593

$$$$