chempirical

Sodium glycotaurocholate

C28H47N2NaO8SCAS 41945-48-6594.74 g/mol

Open in Covalent MOL file
ONHONHSO−OOHOOHOHNa+
AlcoholSulfonic acid

Properties

Molecular formula
C28H47N2NaO8S
Molar mass
594.74 g/mol
Exact mass
594.2951 Da
logP
2.78Crippen estimate
Polar surface area
180.2 Ų
H-bond donors / acceptors
6 / 7
Rotatable bonds
9
Stereocentres
R, R, S, R, R, S, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
41945-48-6
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.

Names and synonyms

3 names
  • Ethanesulfonic acid, 2-[[2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-, sodium salt (1:1)
  • Ethanesulfonic acid, 2-[[[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-, monosodium salt
  • Cholane, ethanesulfonic acid deriv.

Work with Sodium glycotaurocholate

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

Tauroglycocholic acid, sodium salt11006-55-6

Elsewhere

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