Tauroursodeoxycholic acid

CAS Registry Number®

14605-22-2
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CAS Name

Tauroursodeoxycholic acid

Molecular Formula

C26H45NO6S

Molecular Mass

499.70

Cite this Page

Tauroursodeoxycholic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=14605-22-2 (retrieved 2024-07-16) (CAS RN: 14605-22-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Density (1)

    1 g/cm³ (approx) (solid)

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1

InChIKey

InChIKey=BHTRKEVKTKCXOH-LBSADWJPSA-N

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](C[C@@H]3O)(C[C@H](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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

Other Names for this Substance

  • Ethanesulfonic acid, 2-[[(3α,5β,7β)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-
  • Taurine, N-(3α,7β-dihydroxy-5β-cholan-24-oyl)-
  • Tauroursodeoxycholic acid
  • Cholane, ethanesulfonic acid deriv.
  • 2-[[(3α,5β,7β)-3,7-Dihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid

Deleted or Replaced CAS Registry Numbers

130656-42-7