ChemSpider 2D Image | N-[(3alpha,5beta,7beta,8xi,9xi,14xi)-3,7-Dihydroxy-24-oxocholan-24-yl]-N-methylglycyl-N-methylglycine | C30H50N2O6

N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]-N-methylglycyl-N-methylglycine

  • Molecular FormulaC30H50N2O6
  • Average mass534.728 Da
  • Monoisotopic mass534.366882 Da
  • ChemSpider ID169457
  • defined stereocentres - 7 of 10 defined stereocentres


More details:






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

Glycine, N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-dihydroxy-24-oxocholan-24-yl]-N-methylglycyl-N-methyl- [ACD/Index Name]
N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]-N-methylglycyl-N-methylglycin [German] [ACD/IUPAC Name]
N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]-N-methylglycyl-N-methylglycine [ACD/IUPAC Name]
N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]-N-méthylglycyl-N-méthylglycine [French] [ACD/IUPAC Name]
125347-55-9 [RN]
Sarcosylsarco-udca
Sarcosylsarcoursodeoxycholic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 701.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.4±6.0 kJ/mol
Flash Point: 378.0±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 144.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.33
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 455.6±3.0 cm3

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