3α,4β,7α-Trihydroxy-5β-cholanoic acid

CAS Registry Number®

117590-81-5

CAS Name

3α,4β,7α-Trihydroxy-5β-cholanoic acid

Molecular Formula

C24H40O5

Molecular Mass

408.57

Cite this Page

3α,4β,7α-Trihydroxy-5β-cholanoic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=117590-81-5 (retrieved 2024-11-05) (CAS RN: 117590-81-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18-,19-,21+,22-,23-,24-/m1/s1

InChIKey

InChIKey=AIHWGPJJINPTRP-GYNBETSRSA-N

SMILES

C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@]([C@@H](CCC(O)=O)C)(CC4)[H])[H])([C@H](O)C[C@@]1([C@@H](O)[C@H](O)CC2)[H])[H])[H]

Canonical SMILES

O=C(O)CCC(C)C1CCC2C3C(O)CC4C(O)C(O)CCC4(C)C3CCC12C

Other Names for this Substance

  • Cholan-24-oic acid, 3,4,7-trihydroxy-, (3α,4β,5β,7α)-
  • (3α,4β,5β,7α)-3,4,7-Trihydroxycholan-24-oic acid
  • 3α,4β,7α-Trihydroxy-5β-cholanoic acid
  • 3α,4β,7α-Trihydroxy-5β-cholan-24-oic acid

CAS INSIGHTSTM
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