Ketcher 09212011042D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    5.2700   -6.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -6.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   -8.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942   -8.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8847   -7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8847   -6.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942   -6.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -6.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942   -5.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8847   -4.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7374   -5.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7374   -6.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942   -6.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2627   -6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942   -5.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7374   -4.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -5.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7374   -7.5025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8942   -5.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942   -7.5025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6986   -4.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274   -8.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942   -4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5579   -3.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305   -3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0     0  0
 17 13  1  0     0  0
 12 13  1  0     0  0
 13 18  1  1     0  0
  8 14  1  0     0  0
 15 14  1  0     0  0
 14 20  1  6     0  0
 11  9  1  0     0  0
 10  9  1  0     0  0
  8  9  1  0     0  0
  9 22  1  6     0  0
  7  8  1  0     0  0
  8 21  1  1     0  0
  5 10  1  0     0  0
 10 19  1  1     0  0
  1 10  1  0     0  0
 16 17  1  0     0  0
 17 23  1  6     0  0
 11 12  1  0     0  0
 16 15  1  0     0  0
  6  7  1  0     0  0
  4  5  1  0     0  0
  6  5  1  0     0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  3  2  1  0     0  0
  3 24  1  1     0  0
  5 25  1  1     0  0
 17 26  1  0     0  0
 26 27  1  6     0  0
 26 28  1  0     0  0
M  END
> <ID>
CHEBI:156526

> <NAME>
5beta-pregnane-3beta,20alpha-diol

> <STAR>
2

> <SYNONYM>
3beta,20alpha-dihydroxy-5beta-pregnane; (3beta,5beta,20alpha)-Pregnane-3,20-diol

> <FORMULA>
C21H36O2

> <MASS>
320.517

> <MONOISOTOPIC_MASS>
320.27153

> <CHARGE>
0

> <SMILES>
C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C

> <INCHI>
InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15-,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHIKEY>
YWYQTGBBEZQBGO-HUTKLZKUSA-N

> <PUBMED_CITATION>
10998348

$$$$