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

CAS Registry Number®

145224-92-6
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CAS Name

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

Molecular Formula

C24H40O4.H2O.Na

Cite this Page

Cholan-24-oic acid, 3,12-dihydroxy-, sodium salt, hydrate (1:1:1), (3α,5β,12α)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=145224-92-6 (retrieved 2021-10-19) (CAS RN: 145224-92-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C24H40O4.Na.H2O/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);;1H2/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;;/m1../s1

InChIKey

InChIKey=HKLBTQUQYACMJN-WTCAICSISA-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].[Na].O

Canonical SMILES

[Na].O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C.O

Other Names for this Substance

  • Cholan-24-oic acid, 3,12-dihydroxy-, sodium salt, hydrate (1:1:1), (3α,5β,12α)-
  • Cholan-24-oic acid, 3,12-dihydroxy-, monosodium salt, monohydrate, (3α,5β,12α)-