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

Hazards

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

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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+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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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

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.

Glycodeoxycholic acid360-65-6Free acid

Similar compounds

Sodium deoxycholate302-95-482 % similar Sodium glycocholate863-57-079 % similar Sodium taurodeoxycholate1180-95-674 % similar Sodium taurodeoxycholate hydrate207737-97-171 % similar Deoxycholic acid83-44-366 % similar Sodium cholate361-09-164 % similar 23-Nordeoxycholic acid53608-86-960 % similar Tauroglycocholic acid, sodium salt11006-55-659 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Sodium glycochenodeoxycholate16564-43-5

Elsewhere

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