chempirical

Sodium glycocholate

C26H42NNaO6CAS 863-57-0487.61 g/mol

Open in Covalent MOL file
ONHO−OOHOHHONa+
AlcoholCarboxylic acid

Properties

Molecular formula
C26H42NNaO6
Molar mass
487.61 g/mol
Exact mass
487.2910 Da
Melting point
230–240 °C
logP
3.02Crippen estimate
Polar surface area
130.6 Ų
H-bond donors / acceptors
5 / 5
Rotatable bonds
6
Stereocentres
R, R, S, R, R, S, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
863-57-0
SMILES
C[C@H](CCC(=O)NCC([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
JYJMYNJSOKXCRT-ZUHYDKSRSA-N
InChI
InChI=1S/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1

Weigh it out

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

Names and synonyms

8 names
  • Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]-, sodium salt (1:1)
  • Glycine, N-choloyl-, monosodium salt
  • Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]-, monosodium salt
  • Cholane, glycine deriv.
  • Glycocholic acid sodium salt
  • Monosodium glycocholate
  • Sodium cholylglycinate
  • NSC 35609

Work with Sodium glycocholate

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 glycochenodeoxycholate16564-43-582 % similar Sodium cholate361-09-182 % similar Sodium glycodeoxycholate16409-34-079 % similar Tauroglycocholic acid, sodium salt11006-55-675 % similar Sodium glycotaurocholate41945-48-675 % similar Sodium taurocholate145-42-674 % similar Cholic acid81-25-466 % similar Methyl cholate1448-36-864 % similar

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

Elsewhere

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