Sodium taurocholate monohydrate

C₂₆H₄₆NNaO₈SCAS 345909-26-4555.70 g/mol

Open in Covalent MOL file

Alcohol Amide Sulfonic acid

Properties

Molecular formula: C₂₆H₄₆NNaO₈S
Molar mass: 555.70 g/mol
Exact mass: 555.2842 Da
logP: -1.80Crippen estimate
Polar surface area: 178.5 Å²
H-bond donors / acceptors: 4 / 7
Rotatable bonds: 7
Stereocentres: R, R, S, R, S, S, R, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

345909-26-4

SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.O.[Na+]

InChIKey

RDAJAQDLEFHVNR-NEMAEHQESA-M

InChI

InChI=1S/C26H45NO7S.Na.H2O/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);;1H2/q;+1;/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;;/m1../s1

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Names and synonyms

1 names

Taurocholic acid sodium salt hydrate

Work with Sodium taurocholate monohydrate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium taurocholate145-42-6Anhydrous Taurocholic acid81-24-3Free acid

Similar compounds

Tauroglycocholic acid, sodium salt11006-55-691 % similar Sodium glycotaurocholate41945-48-691 % similar Sodium taurodeoxycholate hydrate207737-97-181 % similar Tauroursodeoxycholic acid sodium salt35807-85-380 % similar Chenyl taurine sodium6009-98-980 % similar Sodium taurodeoxycholate1180-95-677 % similar Sodium glycocholate863-57-071 % similar Sodium cholate361-09-165 % similar

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

Elsewhere

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