Tauroglycocholic acid, sodium salt

C28H47N2NaO8SCAS 11006-55-6594.74 g/mol

Open in Covalent MOL file
ONHONHSO−OOHOOHOHNa+
AlcoholAmideSulfonic acid

Properties

Molecular formula
C28H47N2NaO8S
Molar mass
594.74 g/mol
Exact mass
594.2951 Da
logP
-1.85Crippen estimate
Polar surface area
176.1 Ų
H-bond donors / acceptors
5 / 8
Rotatable bonds
9
Stereocentres
R, R, S, R, R, S, R, S, S, 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
11006-55-6
SMILES
C[C@H](CCC(=O)NCC(=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+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Work with Tauroglycocholic acid, sodium salt

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 glycotaurocholate41945-48-6

Similar compounds

Sodium taurocholate145-42-695 % similar Sodium taurocholate monohydrate345909-26-491 % similar Tauroursodeoxycholic acid sodium salt35807-85-379 % similar Chenyl taurine sodium6009-98-979 % similar Sodium taurodeoxycholate1180-95-676 % similar Sodium glycocholate863-57-075 % similar Sodium taurodeoxycholate hydrate207737-97-173 % similar Sodium cholate361-09-165 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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