3-Oxocholic acid

CAS Registry Number®

2304-89-4

CAS Name

3-Oxocholic acid

Molecular Formula

C24H38O5

Molecular Mass

406.56

Cite 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 2024-11-22) (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

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Deleted or Replaced CAS Registry Numbers

901129-84-8

CAS INSIGHTSTM
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