ChemSpider 2D Image | 4-{[(3beta,8xi,9xi,14xi)-3-Benzyl-4-(hydroxymethyl)cholestan-3-yl]oxy}-4-oxobutanoic acid | C39H60O5

4-{[(3β,8ξ,9ξ,14ξ)-3-Benzyl-4-(hydroxymethyl)cholestan-3-yl]oxy}-4-oxobutanoic acid

  • Molecular FormulaC39H60O5
  • Average mass608.891 Da
  • Monoisotopic mass608.444092 Da
  • ChemSpider ID129055
  • defined stereocentres - 5 of 10 defined stereocentres


More details:






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

4-{[(3β,8ξ,9ξ,14ξ)-3-Benzyl-4-(hydroxymethyl)cholestan-3-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(3β,8ξ,9ξ,14ξ)-3-Benzyl-4-(hydroxymethyl)cholestan-3-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(3β,8ξ,9ξ,14ξ)-3-benzyl-4-(hydroxyméthyl)cholestan-3-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3β,8ξ,9ξ,14ξ)-4-(hydroxymethyl)-3-(phenylmethyl)cholestan-3-yl] ester [ACD/Index Name]
4-Hmbcs
91177-68-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 692.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 203.5±18.1 °C
Index of Refraction: 1.553
Molar Refractivity: 176.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 11.71
ACD/LogD (pH 5.5): 8.22
ACD/BCF (pH 5.5): 555300.19
ACD/KOC (pH 5.5): 215467.44
ACD/LogD (pH 7.4): 6.42
ACD/BCF (pH 7.4): 8849.63
ACD/KOC (pH 7.4): 3433.83
Polar Surface Area: 84 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 550.8±5.0 cm3

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