ChemSpider 2D Image | {[(3alpha,5beta,6alpha,7alpha)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}acetate | C26H42NO6


  • Molecular FormulaC26H42NO6
  • Average mass464.615 Da
  • Monoisotopic mass464.301758 Da
  • ChemSpider ID58163620
  • Charge - Charge

    defined stereocentres - 11 of 11 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{[(3α,5β,6α,7α)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}acetat [German] [ACD/IUPAC Name]
{[(3α,5β,6α,7α)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}acetate [ACD/IUPAC Name]
{[(3α,5β,6α,7α)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}acétate [French] [ACD/IUPAC Name]
Glycine, N-[(3α,5β,6α,7α)-3,6,7-trihydroxy-24-oxocholan-24-yl]-, ion(1-) [ACD/Index Name]
hyocholic acid-glycine conjugate anion
  • Miscellaneous
    • Chemical Class:

      A cholanic acid conjugate anion that is the conjugate base of glycohyocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:133177

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Boiling Point: 673.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.2±6.0 kJ/mol
Flash Point: 361.1±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.39
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Surface Tension:
Molar Volume:

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