Sodium taurodeoxycholate

CAS Registry Number®

1180-95-6

CAS Name

Sodium taurodeoxycholate

Molecular Formula

C26H45NO6S.Na

Cite this Page

Sodium taurodeoxycholate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1180-95-6 (retrieved 2024-11-25) (CAS RN: 1180-95-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    171-175 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C26H45NO6S.Na/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=DIBGIDJLTRRMCC-FVCKGWAHSA-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].[Na]

Canonical SMILES

[Na].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]-, monosodium salt
  • Taurine, N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-, monosodium salt
  • Taurodeoxycholic acid sodium salt
  • Cholane, ethanesulfonic acid deriv.
  • Sodium taurodeoxycholate

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Deleted or Replaced CAS Registry Numbers

130860-40-1, 882174-23-4

CAS INSIGHTSTM
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