Ursodeoxycholic acid 3-sulfate

CAS Registry Number®

68780-73-4

CAS Name

Ursodeoxycholic acid 3-sulfate

Molecular Formula

C24H40O7S

Molecular Mass

472.64

Cite this Page

Ursodeoxycholic acid 3-sulfate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=68780-73-4 (retrieved 2024-11-25) (CAS RN: 68780-73-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

InChIKey

InChIKey=WHMOBEGYTDWMIG-UZVSRGJWSA-N

SMILES

O[C@@H]1[C@@]2([C@@]([C@]3(C)[C@](C1)(C[C@H](OS(=O)(=O)O)CC3)[H])(CC[C@@]4(C)[C@]2(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])[H])[H]

Canonical SMILES

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

Other Names for this Substance

  • Cholan-24-oic acid, 7-hydroxy-3-(sulfooxy)-, (3α,5β,7β)-
  • (3α,5β,7β)-7-Hydroxy-3-(sulfooxy)cholan-24-oic acid
  • Ursodeoxycholic acid 3-sulfate

Deleted or Replaced CAS Registry Numbers

134624-51-4

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