chempirical

Sodium taurodeoxycholate

C26H44NNaO6SCAS 1180-95-6521.69 g/mol

Open in Covalent MOL file
ONHSO−OOOHHONa+
AlcoholSulfonic acid

Properties

Molecular formula
C26H44NNaO6S
Molar mass
521.69 g/mol
Exact mass
521.2787 Da
Melting point
171–175 °C
logP
3.86Crippen estimate
Polar surface area
127.4 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
7
Stereocentres
R, R, S, R, R, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
1180-95-6
SMILES
C[C@H](CCC(=O)NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]
InChIKey
DIBGIDJLTRRMCC-FVCKGWAHSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 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.
  • Taurodeoxycholate sodium
  • Sodium 3α,12α-dihydroxy-5β-cholanoyltaurate
  • STDC
  • Sodium taurodesoxycholate
  • Sodium deoxytaurocholate

Work with Sodium taurodeoxycholate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sodium taurodeoxycholate hydrate207737-97-196 % similar Sodium taurocholate145-42-680 % similar Tauroglycocholic acid, sodium salt11006-55-676 % similar Sodium glycotaurocholate41945-48-676 % similar Sodium glycodeoxycholate16409-34-074 % similar Sodium deoxycholate302-95-468 % similar Deoxycholic acid83-44-362 % similar Sodium glycocholate863-57-058 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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