ChemSpider 2D Image | (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-N-(2-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-oxoethyl)cholan-24-amide | C31H50N4O5

(3α,5β,7α,12α)-3,7,12-Trihydroxy-N-(2-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-oxoethyl)cholan-24-amide

  • Molecular FormulaC31H50N4O5
  • Average mass558.753 Da
  • Monoisotopic mass558.378113 Da
  • ChemSpider ID151704

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α,5β,7α,12α)-3,7,12-Trihydroxy-N-(2-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-oxoethyl)cholan-24-amid [German] [ACD/IUPAC Name]
(3α,5β,7α,12α)-3,7,12-Trihydroxy-N-(2-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-oxoethyl)cholan-24-amide [ACD/IUPAC Name]
(3α,5β,7α,12α)-3,7,12-Trihydroxy-N-(2-{[2-(1H-imidazol-5-yl)éthyl]amino}-2-oxoéthyl)cholan-24-amide [French] [ACD/IUPAC Name]
Cholan-24-amide, 3,7,12-trihydroxy-N-[2-[[2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]-, (3α,5β,7α,12α)- [ACD/Index Name]
61601-56-7 [RN]
Cholan-24-amide, 3,7,12-trihydroxy-N-(2-((2-(1H-imidazol-4-yl)ethyl)amino)-2-oxoethyl)-, (3α,5β,7α,12α)-
Cholylglycylhistamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 860.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.9±3.0 kJ/mol
Flash Point: 473.9±34.3 °C
Index of Refraction: 1.577
Molar Refractivity: 152.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.15
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.47
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 49.39
Polar Surface Area: 148 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 460.4±3.0 cm3

Click to predict properties on the Chemicalize site


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