3-Oxocholic acid
CAS Registry Number®
2304-89-4
CAS Name
3-Oxocholic acidMolecular Formula
C24H38O5Molecular Mass
406.56Cite this Page
3-Oxocholic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=2304-89-4 (retrieved ) (CAS RN: 2304-89-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Compound Properties
Melting Point (1)
185 °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/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey
InChIKey=OEKUSRBIIZNLHZ-DJDNIQJZSA-N
SMILES
O[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(O)=O)C)(CC3)[H])[C@@H](O)C[C@@]2([C@]4(C)[C@](C1)(CC(=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, 7,12-dihydroxy-3-oxo-, (5β,7α,12α)-
- 5β-Cholan-24-oic acid, 7α,12α-dihydroxy-3-oxo-
- 5β-Cholanic acid, 7α,12α-dihydroxy-3-oxo-
- (5β,7α,12α)-7,12-Dihydroxy-3-oxocholan-24-oic acid
- 7α,12α-Dihydroxy-3-keto-5β-cholanic acid
Deleted or Replaced CAS Registry Numbers
901129-84-8
