Sodium taurodeoxycholate
CAS Registry Number®
1180-95-6
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CAS Name
Sodium taurodeoxycholateMolecular Formula
C26H45NO6S.NaCite 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 ) (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
Deleted or Replaced CAS Registry Numbers
130860-40-1, 882174-23-4
