Cholan-24-oic acid, 3,7,12-trihydroxy-, sodium salt, hydrate (1:1:?), (3α,5β,7α,12α)-

CAS Registry Number®

206986-87-0
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CAS Name

Cholan-24-oic acid, 3,7,12-trihydroxy-, sodium salt, hydrate (1:1:?), (3α,5β,7α,12α)-

Molecular Formula

C24H40O5.xH2O.Na

Cite this Page

Cholan-24-oic acid, 3,7,12-trihydroxy-, sodium salt, hydrate (1:1:?), (3α,5β,7α,12α)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=206986-87-0 (retrieved 2021-12-02) (CAS RN: 206986-87-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C24H40O5.Na.H2O/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;;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);;1H2/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;;/m1../s1

InChIKey

InChIKey=QWSPGAWHPXZHEP-RCVKHMDESA-N

SMILES

O[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(O)=O)C)(CC3)[H])[C@@H](O)C[C@@]2([C@]4(C)[C@](C1)(C[C@H](O)CC4)[H])[H])[H])[H].[Na].O

Canonical SMILES

[Na].O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C.O

Other Names for this Substance

  • Cholan-24-oic acid, 3,7,12-trihydroxy-, sodium salt, hydrate (1:1:?), (3α,5β,7α,12α)-
  • Cholan-24-oic acid, 3,7,12-trihydroxy-, monosodium salt, hydrate, (3α,5β,7α,12α)-
  • Sodium cholate hydrate