Taurolithocholic acid 3-sulfate

CAS Registry Number®

15324-65-9

CAS Name

Taurolithocholic acid 3-sulfate

Molecular Formula

C26H45NO8S2

Molecular Mass

563.77

Cite this Page

Taurolithocholic acid 3-sulfate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=15324-65-9 (retrieved 2024-11-22) (CAS RN: 15324-65-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

InChIKey

InChIKey=HSNPMXROZIQAQD-GBURMNQMSA-N

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](CC3)(C[C@H](OS(=O)(=O)O)CC4)[H])(CC1)[H])[H])(CC[C@@]2([C@@H](CCC(NCCS(=O)(=O)O)=O)C)[H])[H]

Canonical SMILES

O=C(NCCS(=O)(=O)O)CCC(C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C

Other Names for this Substance

  • Ethanesulfonic acid, 2-[[(3α,5β)-24-oxo-3-(sulfooxy)cholan-24-yl]amino]-
  • Taurine, N-(3α-hydroxy-5β-cholan-24-oyl)-, hydrogen sulfate (ester)
  • 2-[[(3α,5β)-24-Oxo-3-(sulfooxy)cholan-24-yl]amino]ethanesulfonic acid
  • 3α-Hydroxy-5β-cholanoyltaurine 3-sulfate
  • Taurolithocholic acid 3-sulfate

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Deleted or Replaced CAS Registry Numbers

98618-85-0

CAS INSIGHTSTM
Targeted protein degrader structure, illustration