ChemSpider 2D Image | 4-[(4-Carboxy-3-hydroxy-5-methylphenoxy)carbonyl]-3-hydroxy-5-pentadecylphenyl methyl beta-D-glucopyranosiduronate | C37H52O13

4-[(4-Carboxy-3-hydroxy-5-methylphenoxy)carbonyl]-3-hydroxy-5-pentadecylphenyl methyl β-D-glucopyranosiduronate

  • Molecular FormulaC37H52O13
  • Average mass704.801 Da
  • Monoisotopic mass704.340820 Da
  • ChemSpider ID9825310

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-[(4-Carboxy-3-hydroxy-5-methylphenoxy)carbonyl]-3-hydroxy-5-pentadecylphenyl methyl β-D-glucopyranosiduronate [ACD/IUPAC Name]
4-[(4-Carboxy-3-hydroxy-5-methylphenoxy)carbonyl]-3-hydroxy-5-pentadecylphenyl-methyl-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-4-[[2-hydroxy-4-[(6-methyl-β-D-glucopyranuronosyl)oxy]-6-pentadecylbenzoyl]oxy]-6-methyl- [ACD/Index Name]
CRM646-B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 827.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.1±3.0 kJ/mol
Flash Point: 248.9±27.8 °C
Index of Refraction: 1.580
Molar Refractivity: 183.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 4
ACD/LogP: 10.14
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 4682.62
ACD/KOC (pH 5.5): 1901.37
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 2210.31
ACD/KOC (pH 7.4): 897.49
Polar Surface Area: 210 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 552.0±3.0 cm3

Click to predict properties on the Chemicalize site


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