ChemSpider 2D Image | (3alpha,5beta,7alpha,8xi,9beta,17alpha)-N-(2-Aminoethyl)-3,7-dihydroxycholan-24-amide | C26H46N2O3

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

  • Molecular FormulaC26H46N2O3
  • Average mass434.655 Da
  • Monoisotopic mass434.350830 Da
  • ChemSpider ID25995604
  • defined stereocentres - 9 of 10 defined stereocentres


More details:






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

(3α,5β,7α,8ξ,9β,17α)-N-(2-Aminoethyl)-3,7-dihydroxycholan-24-amid [German] [ACD/IUPAC Name]
(3α,5β,7α,8ξ,9β,17α)-N-(2-Aminoethyl)-3,7-dihydroxycholan-24-amide [ACD/IUPAC Name]
(3α,5β,7α,8ξ,9β,17α)-N-(2-Aminoéthyl)-3,7-dihydroxycholan-24-amide [French] [ACD/IUPAC Name]
Cholan-24-amide, N-(2-aminoethyl)-3,7-dihydroxy-, (3α,5β,7α,8ξ,9β,17α)- [ACD/Index Name]
(4R)-N-(2-aminoethyl)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17S)-3,7-dihydroxy-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

Density: 1.1±0.1 g/cm3
Boiling Point: 617.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.9±6.0 kJ/mol
Flash Point: 327.0±27.3 °C
Index of Refraction: 1.542
Molar Refractivity: 124.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.26
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 4.68
ACD/KOC (pH 7.4): 46.26
Polar Surface Area: 96 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 395.9±3.0 cm3

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