12-Ketochenodeoxycholic acid

CAS Registry Number®

2458-08-4

CAS Name

12-Ketochenodeoxycholic acid

Molecular Formula

C24H38O5

Molecular Mass

406.56

Cite this Page

12-Ketochenodeoxycholic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=2458-08-4 (retrieved 2024-11-23) (CAS RN: 2458-08-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    214-216 °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-DMMBONCOSA-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,7α)-
  • 5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-
  • 5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-
  • (3α,5β,7α)-3,7-Dihydroxy-12-oxocholan-24-oic acid
  • 12-Ketochenodeoxycholic acid

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Deleted or Replaced CAS Registry Numbers

117997-14-5, 81748-68-7, 267414-80-2

CAS INSIGHTSTM
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