ChemSpider 2D Image | (3alpha,5beta,7alpha,8xi,9beta,12alpha,17alpha)-N-(2-Aminoethyl)-3,7,12-trihydroxycholan-24-amide | C26H46N2O4

(3α,5β,7α,8ξ,9β,12α,17α)-N-(2-Aminoethyl)-3,7,12-trihydroxycholan-24-amide

  • Molecular FormulaC26H46N2O4
  • Average mass450.654 Da
  • Monoisotopic mass450.345764 Da
  • ChemSpider ID25995603

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(3α,5β,7α,8ξ,9β,12α,17α)-N-(2-Aminoethyl)-3,7,12-trihydroxycholan-24-amid [German] [ACD/IUPAC Name]
(3α,5β,7α,8ξ,9β,12α,17α)-N-(2-Aminoethyl)-3,7,12-trihydroxycholan-24-amide [ACD/IUPAC Name]
(3α,5β,7α,8ξ,9β,12α,17α)-N-(2-Aminoéthyl)-3,7,12-trihydroxycholan-24-amide [French] [ACD/IUPAC Name]
Cholan-24-amide, N-(2-aminoethyl)-3,7,12-trihydroxy-, (3α,5β,7α,8ξ,9β,12α,17α)- [ACD/Index Name]
(4R)-N-(2-aminoethyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 652.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±6.0 kJ/mol
Flash Point: 348.2±31.5 °C
Index of Refraction: 1.555
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.23
Polar Surface Area: 116 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 392.8±3.0 cm3

Click to predict properties on the Chemicalize site


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