Sodium taurodeoxycholate hydrate

C₂₆H₄₆NNaO₇SCAS 207737-97-1539.70 g/mol

Open in Covalent MOL file

Alcohol Amide Sulfonic acid

Properties

Molecular formula: C₂₆H₄₆NNaO₇S
Molar mass: 539.70 g/mol
Exact mass: 539.2893 Da
logP: -0.77Crippen estimate
Polar surface area: 158.3 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 7
Stereocentres: R, R, S, R, S, S, R, R, S, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number

207737-97-1

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]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.O.[Na+]

InChIKey

OLPIZAYYAVQETM-GGPRKOIFSA-M

InChI

InChI=1S/C26H45NO6S.Na.H2O/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);;1H2/q;+1;/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;;/m1../s1

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

Work with Sodium taurodeoxycholate hydrate

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 taurodeoxycholate1180-95-6Anhydrous

Similar compounds

Sodium taurocholate monohydrate345909-26-481 % similar Sodium taurocholate145-42-677 % similar Tauroglycocholic acid, sodium salt11006-55-673 % similar Sodium glycotaurocholate41945-48-673 % similar Sodium glycodeoxycholate16409-34-071 % similar Tauroursodeoxycholic acid sodium salt35807-85-368 % similar Chenyl taurine sodium6009-98-968 % similar Sodium deoxycholate302-95-465 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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