Cholan-24-oic acid, 3-oxo-, methyl ester, (5alpha)-
  -molcms-06012600412D

 28 31  0  0  1  0  0  0  0  0999 V2000
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    0.8660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.8660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5878   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    0.2079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7213   -0.4612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5134   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -1.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    0.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 15  1  0  0  0  0
 28 11  1  0  0  0  0
M  END
>  <ProductName>
Cholan-24-oic acid, 3-oxo-, methyl ester, (5alpha)-

>  <CASNumber>
15074-03-0

>  <MolecularFormula>
C25H40O3

>  <MDLNo>


>  <MolWt>
388.58

>  <BoilingPoint>


>  <MeltingPoint>


>  <MolFile>


>  <Smiles>
O=C1CC[C@@]2(C)[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@H]21

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