chempirical

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

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

Weigh it out

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

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

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 Glycochenodeoxycholic acid640-79-9

Elsewhere

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