chempirical

Sodium taurocholate

C26H44NNaO7SCAS 145-42-6537.69 g/mol

Open in Covalent MOL file
ONHSO−OOOHOHHONa+
AlcoholSulfonic acid

Properties

Molecular formula
C26H44NNaO7S
Molar mass
537.69 g/mol
Exact mass
537.2736 Da
Density
1.177 g/mL (at 22.5 °C)
Melting point
225–235 °C
logP
2.83Crippen estimate
Polar surface area
147.7 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
7
Stereocentres
R, R, S, R, R, S, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
145-42-6
SMILES
C[C@H](CCC(=O)NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]
InChIKey
LHLYEKPSOJJBMK-IZYKLYLVSA-N
InChI
InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1

Weigh it out

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

Names and synonyms

7 names
  • Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, sodium salt (1:1)
  • Taurine, N-choloyl-, monosodium salt
  • Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt
  • Taurocholic acid monosodium salt
  • Taurocholic acid sodium salt
  • Taurocholate sodium
  • Monosodium taurocholate

Work with Sodium taurocholate

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

Tauroglycocholic acid, sodium salt11006-55-695 % similar Sodium glycotaurocholate41945-48-695 % similar Sodium taurodeoxycholate1180-95-680 % similar Sodium glycocholate863-57-074 % similar Sodium cholate361-09-168 % similar Cholic acid81-25-463 % similar Chaps detergent75621-03-361 % similar Methyl cholate1448-36-861 % similar

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

Elsewhere

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