Taurochenodeoxycholic acid 3-sulfate

CAS Registry Number®

67030-59-5

CAS Name

Taurochenodeoxycholic acid 3-sulfate

Molecular Formula

C26H45NO9S2

Molecular Mass

579.77

Cite this Page

Taurochenodeoxycholic acid 3-sulfate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=67030-59-5 (retrieved 2025-02-20) (CAS RN: 67030-59-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(36-38(33,34)35)14-17(25)15-22(24)28/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1

InChIKey

InChIKey=GLVWZDCWCRWVFM-BJLOMENOSA-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[C@@]1(C[C@H](OS(=O)(=O)O)CC2)[H])[H])[H]

Canonical SMILES

O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C

Other Names for this Substance

  • Ethanesulfonic acid, 2-[[(3α,5β,7α)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino]-
  • Cholane, ethanesulfonic acid deriv.
  • 2-[[(3α,5β,7α)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino]ethanesulfonic acid
  • Taurochenodeoxycholic acid 3-sulfate
  • Taurochenodeoxycholic acid 3α-sulfate

CAS INSIGHTSTM
Lithium-ion battery