Taurolithocholic acid

CAS Registry Number®

516-90-5

CAS Name

Taurolithocholic acid

Molecular Formula

C26H45NO5S

Molecular Mass

483.70

Cite this Page

Taurolithocholic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=516-90-5 (retrieved 2024-11-23) (CAS RN: 516-90-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    212-213 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

InChIKey

InChIKey=QBYUNVOYXHFVKC-GBURMNQMSA-N

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](CC3)(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)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

Other Names for this Substance

  • Ethanesulfonic acid, 2-[[(3α,5β)-3-hydroxy-24-oxocholan-24-yl]amino]-
  • Taurolithocholic acid
  • Taurine, N-(3α-hydroxy-5β-cholan-24-oyl)-
  • Cholane, ethanesulfonic acid deriv.
  • 2-[[(3α,5β)-3-Hydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid

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