Glycoursodeoxycholic acid

C26H43NO5CAS 64480-66-6449.63 g/mol

Open in Covalent MOL file
ONHOHOOHOH
AlcoholCarboxylic acid

Properties

Molecular formula
C26H43NO5
Molar mass
449.63 g/mol
Exact mass
449.3141 Da
Melting point
228 °C
logP
4.43Crippen estimate
Polar surface area
110.3 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
6
Stereocentres
R, R, S, R, S, 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.

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Identifiers

CAS number
64480-66-6
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
InChIKey
GHCZAUBVMUEKKP-XROMFQGDSA-N
InChI
InChI=1S/C26H43NO5/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

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Names and synonyms

6 names
  • Glycine, N-[(3α,5β,7β)-3,7-dihydroxy-24-oxocholan-24-yl]-
  • N-[(3α,5β,7β)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine
  • N-(3α,7β-Dihydroxy-5β-cholan-24-oyl)glycine
  • 3α,7β-Dihydroxy-5β-cholanoylglycine
  • Ursodeoxycholylglycine
  • Glycylursodeoxycholic acid

Work with Glycoursodeoxycholic acid

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 acid640-79-9Diastereomer Sodium glycochenodeoxycholate16564-43-5Salt, diastereomer

Similar compounds

Glycocholic acid475-31-081 % similar Ursodeoxycholic acid128-13-279 % similar Chenodeoxycholic acid474-25-979 % similar Ursodoxicoltaurine14605-22-270 % similar Taurochenodeoxycholic acid516-35-870 % similar Cholic acid81-25-464 % similar Lithocholic acid434-13-960 % similar Hyodeoxycholic acid83-49-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Glycodeoxycholic acid360-65-6

Elsewhere

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