Isodeoxycholic acid

CAS Registry Number®

566-17-6
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CAS Name

Isodeoxycholic acid

Molecular Formula

C24H40O4

Molecular Mass

392.57

Cite this Page

Isodeoxycholic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=566-17-6 (retrieved 2024-08-31) (CAS RN: 566-17-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    210 °C

Source(s)

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=ZHCAAZIHTDCFJX-QLEQUTGBSA-N

SMILES

C[C@@]12[C@@]3([C@]([C@]4([C@](C)([C@@H](O)C3)[C@@]([C@@H](CCC(O)=O)C)(CC4)[H])[H])([C@H](O)C[C@@]1(CCCC2)[H])[H])[H]

Canonical SMILES

O=C(O)CCC(C)C1CCC2C3C(O)CC4CCCCC4(C)C3CC(O)C12C

Other Names for this Substance

  • Cholan-24-oic acid, 7,12-dihydroxy-, (5β,7α,12α)-
  • 5β-Cholan-24-oic acid, 7α,12α-dihydroxy-
  • 5β-Cholanic acid, 7α,12α-dihydroxy-
  • (5β,7α,12α)-7,12-Dihydroxycholan-24-oic acid
  • 7α,12α-Dihydroxycholanoic acid

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Deleted or Replaced CAS Registry Numbers

891483-23-1