ChemSpider 2D Image | ({(2R)-4-{[(4R,5R)-4-Acetoxy-5-methyl-6-phenylhexyl]oxy}-4-oxo-2-[(11-phenoxyundecanoyl)oxy]butanoyl}oxy)malonic acid | C39H52O13

({(2R)-4-{[(4R,5R)-4-Acetoxy-5-methyl-6-phenylhexyl]oxy}-4-oxo-2-[(11-phenoxyundecanoyl)oxy]butanoyl}oxy)malonic acid

  • Molecular FormulaC39H52O13
  • Average mass728.822 Da
  • Monoisotopic mass728.340820 Da
  • ChemSpider ID23136895

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

({(2R)-4-{[(4R,5R)-4-Acetoxy-5-methyl-6-phenylhexyl]oxy}-4-oxo-2-[(11-phenoxyundecanoyl)oxy]butanoyl}oxy)malonic acid [ACD/IUPAC Name]
({(2R)-4-{[(4R,5R)-4-Acetoxy-5-methyl-6-phenylhexyl]oxy}-4-oxo-2-[(11-phenoxyundecanoyl)oxy]butanoyl}oxy)malonsäure [German] [ACD/IUPAC Name]
157594-68-8 [RN]
Acide ({(2R)-4-{[(4R,5R)-4-acétoxy-5-méthyl-6-phénylhexyl]oxy}-4-oxo-2-[(11-phénoxyundecanoyl)oxy]butanoyl}oxy)malonique [French] [ACD/IUPAC Name]
Butanedioic acid, [(1-oxo-11-phenoxyundecyl)oxy]-, 4-[4-(acetyloxy)-5-methyl-6-phenylhexyl] 1-(dicarboxymethyl) ester, [4R-[1(R*),4R*,5R*]]-
Butanedioic acid, 2-[(1-oxo-11-phenoxyundecyl)oxy]-, 4-[(4R,5R)-4-(acetyloxy)-5-methyl-6-phenylhexyl] 1-(dicarboxymethyl) ester, (2R)- [ACD/Index Name]
(R)-2-(11-Phenoxy-undecanoyloxy)-succinic acid 4-((4R,5R)-4-acetoxy-5-methyl-6-phenyl-hexyl) ester 1-dicarboxymethyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL287769/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 822.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.4±3.0 kJ/mol
Flash Point: 243.1±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: 11.23
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 26.68
ACD/KOC (pH 5.5): 16.77
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 24.22
ACD/KOC (pH 7.4): 15.22
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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