Ethanesulfonic acid, 2-[[(3α,5β,6α,7α)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt

CAS Registry Number®

117997-17-8
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CAS Name

Ethanesulfonic acid, 2-[[(3α,5β,6α,7α)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt

Molecular Formula

C26H45NO7S.Na

Cite this Page

Ethanesulfonic acid, 2-[[(3α,5β,6α,7α)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=117997-17-8 (retrieved 2024-05-05) (CAS RN: 117997-17-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=WXQBDDRIZHQRRK-YOAOXILXSA-N

SMILES

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

Canonical SMILES

[Na].O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C

Other Names for this Substance

  • Ethanesulfonic acid, 2-[[(3α,5β,6α,7α)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt
  • Cholane, ethanesulfonic acid deriv.
  • Sodium taurohyocholate

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