Taurodeoxycholic acid

CAS Registry Number®

516-50-7

CAS Name

Taurodeoxycholic acid

Molecular Formula

C26H45NO6S

Molecular Mass

499.70

Cite this Page

Taurodeoxycholic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=516-50-7 (retrieved 2024-11-22) (CAS RN: 516-50-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    175-200 °C

Source(s)

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=AWDRATDZQPNJFN-VAYUFCLWSA-N

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](CC3)(C[C@H](O)CC4)[H])(C[C@@H]1O)[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(O)CCC4(C)C3CC(O)C12C

Other Names for this Substance

  • Ethanesulfonic acid, 2-[[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]amino]-
  • Taurodeoxycholic acid
  • Taurine, N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-
  • Cholane, ethanesulfonic acid deriv.
  • 2-[[(3α,5β,12α)-3,12-Dihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid

View All

Deleted or Replaced CAS Registry Numbers

125757-77-9, 882214-17-7

CAS INSIGHTSTM
Targeted protein degrader structure, illustration