(3α,5β,6α,12α)-3,6,12-Trihydroxycholan-24-oic acid

CAS Registry Number®

21066-18-2

CAS Name

(3α,5β,6α,12α)-3,6,12-Trihydroxycholan-24-oic acid

Molecular Formula

C24H40O5

Molecular Mass

408.57

Cite this Page

(3α,5β,6α,12α)-3,6,12-Trihydroxycholan-24-oic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=21066-18-2 (retrieved 2024-11-05) (CAS RN: 21066-18-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    135-137 °C

Source(s)

  • (1) Denotes property values from the ZIC/VINITI data file provided by InfoChem.

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=GCAHOAMXTYBLNZ-XUPDPMAXSA-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[C@H](O)[C@@]1(C[C@H](O)CC2)[H])[H])[H]

Canonical SMILES

O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CC(O)C12C

Other Names for this Substance

  • Cholan-24-oic acid, 3,6,12-trihydroxy-, (3α,5β,6α,12α)-
  • 5β-Cholan-24-oic acid, 3α,6α,12α-trihydroxy-
  • (3α,5β,6α,12α)-3,6,12-Trihydroxycholan-24-oic acid
  • 6α,12α-Dihydroxylithocholic acid
  • 3α,6α,12α-Trihydroxycholic acid

View All

Deleted or Replaced CAS Registry Numbers

117997-12-3

CAS INSIGHTSTM
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