chempirical

Sodium glycodeoxycholate

C26H42NNaO5CAS 16409-34-0471.61 g/mol

Open in Covalent MOL file
ONHO−OOHHONa+
AlcoholCarboxylic acid

Properties

Molecular formula
C26H42NNaO5
Molar mass
471.61 g/mol
Exact mass
471.2961 Da
Melting point
245–250 °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, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
16409-34-0
SMILES
C[C@H](CCC(=O)NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]
InChIKey
IIYSTUUVIASHBG-YEUHZSMFSA-N
InChI
InChI=1S/C26H43NO5.Na/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3;/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-;/m1./s1

Weigh it out

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

Names and synonyms

7 names
  • Glycine, N-[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]-, sodium salt (1:1)
  • Glycine, N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-, monosodium salt
  • Glycodeoxycholic acid, sodium salt
  • Glycine, N-[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]-, monosodium salt
  • Cholane, glycine deriv.
  • Sodium glycyldeoxycholate
  • Sodium deoxyglycolate

Work with Sodium glycodeoxycholate

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 deoxycholate302-95-482 % similar Sodium glycocholate863-57-079 % similar Sodium taurodeoxycholate1180-95-674 % similar Deoxycholic acid83-44-366 % similar Sodium cholate361-09-164 % similar Tauroglycocholic acid, sodium salt11006-55-659 % similar Sodium glycotaurocholate41945-48-659 % similar Glycodeoxycholic acid360-65-659 % similar

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

Same formula

Sodium glycochenodeoxycholate16564-43-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook