Tauroglycocholic acid, sodium salt

C₂₈H₄₇N₂NaO₈SCAS 11006-55-6594.74 g/mol

Open in Covalent MOL file

Alcohol Amide Sulfonic 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 Å²
H-bond donors / acceptors: 5 / 8
Rotatable bonds: 9
Stereocentres: R, R, S, R, R, S, R, S, S, S, Rin SMILES atom order

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+]

InChIKey

WKHLLIRETSZJBP-QRPKJZHMSA-N

InChI

InChI=1S/C28H48N2O8S.Na/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32;/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38);/t16-,17+,18-,19-,20+,21+,22-,23+,26+,27+,28-;/m1./s1

Weigh it out

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

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

Similar compounds

Sodium taurocholate145-42-695 % similar Sodium taurodeoxycholate1180-95-676 % similar Sodium glycocholate863-57-075 % similar Sodium cholate361-09-165 % similar Sodium glycochenodeoxycholate16564-43-561 % similar Cholic acid81-25-459 % similar Sodium glycodeoxycholate16409-34-059 % similar Chaps detergent75621-03-359 % similar

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

Same formula

Sodium glycotaurocholate41945-48-6

Elsewhere

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