ChemSpider 2D Image | (2R)-2-({(2R)-4-{[(3R,4R)-3-Acetoxy-4-methyl-5-phenylpentyl]oxy}-4-oxo-2-[(11-phenoxyundecanoyl)oxy]butanoyl}oxy)succinic acid | C39H52O13

(2R)-2-({(2R)-4-{[(3R,4R)-3-Acetoxy-4-methyl-5-phenylpentyl]oxy}-4-oxo-2-[(11-phenoxyundecanoyl)oxy]butanoyl}oxy)succinic acid

  • Molecular FormulaC39H52O13
  • Average mass728.822 Da
  • Monoisotopic mass728.340820 Da
  • ChemSpider ID23136439

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R)-2-({(2R)-4-{[(3R,4R)-3-Acetoxy-4-methyl-5-phenylpentyl]oxy}-4-oxo-2-[(11-phenoxyundecanoyl)oxy]butanoyl}oxy)bernsteinsäure [German] [ACD/IUPAC Name]
(2R)-2-({(2R)-4-{[(3R,4R)-3-Acetoxy-4-methyl-5-phenylpentyl]oxy}-4-oxo-2-[(11-phenoxyundecanoyl)oxy]butanoyl}oxy)succinic acid [ACD/IUPAC Name]
Acide (2R)-2-({(2R)-4-{[(3R,4R)-3-acétoxy-4-méthyl-5-phénylpentyl]oxy}-4-oxo-2-[(11-phénoxyundecanoyl)oxy]butanoyl}oxy)succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[(2R)-4-[[(3R,4R)-3-(acetyloxy)-4-methyl-5-phenylpentyl]oxy]-1,4-dioxo-2-[(1-oxo-11-phenoxyundecyl)oxy]butoxy]-, (2R)- [ACD/Index Name]
(R)-2-[(R)-3-((3R,4R)-3-Acetoxy-4-methyl-5-phenyl-pentyloxycarbonyl)-2-(11-phenoxy-undecanoyloxy)-propionyloxy]-succinic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 811.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.7±3.0 kJ/mol
Flash Point: 239.0±27.8 °C
Index of Refraction: 1.530
Molar Refractivity: 187.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: 9.93
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 21.77
ACD/KOC (pH 5.5): 22.81
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 4.05
ACD/KOC (pH 7.4): 4.24
Polar Surface Area: 189 Å2
Polarizability: 74.5±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 608.0±3.0 cm3

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