(3α,5β,7β)-3,7-Dihydroxy-12-oxocholan-24-oic acid
CAS Registry Number®
81873-91-8
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CAS Name
(3α,5β,7β)-3,7-Dihydroxy-12-oxocholan-24-oic acidMolecular Formula
C24H38O5Molecular Mass
406.56Cite this Page
(3α,5β,7β)-3,7-Dihydroxy-12-oxocholan-24-oic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=81873-91-8 (retrieved ) (CAS RN: 81873-91-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Compound Properties
Melting Point (1)
127 °C
Source(s)
Other Names and Identifiers
InChI
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1
InChIKey
InChIKey=MIHNUBCEFJLAGN-RAEYQWLJSA-N
SMILES
O[C@@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(O)=O)C)(CC3)[H])C(=O)C[C@@]2([C@]4(C)[C@](C1)(C[C@H](O)CC4)[H])[H])[H])[H]
Canonical SMILES
O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(=O)C12C
Other Names for this Substance
- Cholan-24-oic acid, 3,7-dihydroxy-12-oxo-, (3α,5β,7β)-
- (3α,5β,7β)-3,7-Dihydroxy-12-oxocholan-24-oic acid
- SF 482
- 12-Ketoursodeoxycholic acid
- 3α,7β-Dihydroxy-12-keto-5β-cholan-24-oic acid
Deleted or Replaced CAS Registry Numbers
2684309-89-3
