chempirical

Sodium glycochenodeoxycholate

C26H42NNaO5CAS 16564-43-5471.61 g/mol

Open in Covalent MOL file
ONHO−OOHOHNa+
AlcoholCarboxylic acid

Properties

Molecular formula
C26H42NNaO5
Molar mass
471.61 g/mol
Exact mass
471.2961 Da
Melting point
160–170 °C
logP
4.05Crippen estimate
Polar surface area
110.3 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
6
Stereocentres
R, R, S, R, R, S, R, S, S, Rin SMILES atom order

Hazards

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

Identifiers

CAS number
16564-43-5
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]3CC[C@]12C.[Na+]
InChIKey
JIHVOAVQLCYLKZ-YRJJIGPTSA-N
InChI
InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/t15-,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

9 names
  • Glycine, N-[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]-, sodium salt (1:1)
  • Glycine, N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-, monosodium salt
  • Glycine, N-[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]-, monosodium salt
  • Glycochenodeoxycholic acid sodium salt
  • Sodium glycochenodesoxycholate
  • Sodium chenodeoxycholylglycine
  • NSC 681056
  • DSHS 00533
  • Sodium glycylchenodeoxycholate

Work with Sodium glycochenodeoxycholate

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.

Glycochenodeoxycholic acid640-79-9Free acid Glycoursodeoxycholic acid64480-66-6Free acid, diastereomer

Similar compounds

Sodium glycocholate863-57-082 % similar Tauroursodeoxycholic acid sodium salt35807-85-372 % similar Chenyl taurine sodium6009-98-972 % similar Sodium cholate361-09-166 % similar Ursodeoxycholic acid128-13-263 % similar Chenodeoxycholic acid474-25-963 % similar Sodium hyodeoxycholate10421-49-563 % similar Tauroglycocholic acid, sodium salt11006-55-661 % similar

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

Same formula

Sodium glycodeoxycholate16409-34-0

Elsewhere

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