Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt, hydrate (1:1:1)

CAS Registry Number®

312693-83-7

CAS Name

Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt, hydrate (1:1:1)

Molecular Formula

C26H45NO7S.H2O.Na

Cite this Page

Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt, hydrate (1:1:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=312693-83-7 (retrieved 2025-01-02) (CAS RN: 312693-83-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C26H45NO7S.Na.H2O/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);;1H2/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;;/m1../s1

InChIKey

InChIKey=IXLYDXMGHAHJOV-NEMAEHQESA-N

SMILES

O[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(NCCS(=O)(=O)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(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C.O

Other Names for this Substance

  • Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt, hydrate (1:1:1)
  • Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt, monohydrate

CAS INSIGHTSTM
A collage showcasing diverse technology, including gadgets, devices, and innovative tools in a vibrant arrangement.