Deoxycholic acid

CAS Registry Number®

83-44-3
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CAS Name

Deoxycholic acid

Molecular Formula

C24H40O4

Molecular Mass

392.57

Cite this Page

Deoxycholic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=83-44-3 (retrieved 2024-02-26) (CAS RN: 83-44-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    176-178 °C

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

InChIKey

InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](CC3)(C[C@H](O)CC4)[H])(C[C@@H]1O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H]

Canonical SMILES

O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

Other Names for this Substance

  • Cholan-24-oic acid, 3,12-dihydroxy-, (3α,5β,12α)-
  • 5β-Cholan-24-oic acid, 3α,12α-dihydroxy-
  • (3α,5β,12α)-3,12-Dihydroxycholan-24-oic acid
  • Cholic acid, deoxy-
  • Cholorebic

Deleted or Replaced CAS Registry Numbers

728917-93-9

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