chempirical

Glycocholic acid

C26H43NO6CAS 475-31-0465.63 g/mol

Open in Covalent MOL file
ONHOHOOHOHHO
AlcoholCarboxylic acid

Properties

Molecular formula
C26H43NO6
Molar mass
465.63 g/mol
Exact mass
465.3090 Da
Melting point
166.5 °C
logP
3.41Crippen estimate
Polar surface area
130.6 Ų
H-bond donors / acceptors
5 / 5
Rotatable bonds
6
Stereocentres
R, R, S, R, R, S, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
475-31-0
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]3C[C@H](O)[C@]12C
InChIKey
RFDAIACWWDREDC-FRVQLJSFSA-N
InChI
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,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

13 names · show all
  • Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]-
  • Glycine, N-choloyl-
  • Glycoreductodehydrocholic acid
  • 5β-Cholan-24-amide, N-(carboxymethyl)-3α,7α,12α-trihydroxy-
  • Cholane, glycine deriv.
  • N-[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]glycine
  • N-Choloylglycine
  • 3α,7α,12α-Trihydroxy-5β-cholan-24-oylglycine
  • Glycine cholate
  • Cholylglycine
  • 3α,7α,12α-Trihydroxy-5β-cholanic acid-24-glycine
  • 3α,7α,12α-Trihydroxy-N-(carboxymethyl)-5β-cholan-24-amide
  • Glycylcholic acid

Work with Glycocholic 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

Glycochenodeoxycholic acid640-79-981 % similar Glycoursodeoxycholic acid64480-66-681 % similar Cholic acid81-25-481 % similar Glycodeoxycholic acid360-65-678 % similar Taurocholic acid81-24-373 % similar Methyl cholate1448-36-868 % similar Sodium cholate361-09-166 % similar Ursodeoxycholic acid128-13-264 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia