ChemSpider 2D Image | 4-{[4-(beta-D-Glucopyranosyloxy)-2-hydroxy-6-pentadecylbenzoyl]oxy}-2-hydroxy-6-methylbenzoic acid | C36H52O12

4-{[4-(β-D-Glucopyranosyloxy)-2-hydroxy-6-pentadecylbenzoyl]oxy}-2-hydroxy-6-methylbenzoic acid

  • Molecular FormulaC36H52O12
  • Average mass676.791 Da
  • Monoisotopic mass676.345886 Da
  • ChemSpider ID24617833

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-{[4-(β-D-Glucopyranosyloxy)-2-hydroxy-6-pentadecylbenzoyl]oxy}-2-hydroxy-6-methylbenzoesäure [German] [ACD/IUPAC Name]
4-{[4-(β-D-Glucopyranosyloxy)-2-hydroxy-6-pentadecylbenzoyl]oxy}-2-hydroxy-6-methylbenzoic acid [ACD/IUPAC Name]
Acide 4-{[4-(β-D-glucopyranosyloxy)-2-hydroxy-6-pentadécylbenzoyl]oxy}-2-hydroxy-6-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(β-D-glucopyranosyloxy)-2-hydroxy-6-pentadecyl-, 4-carboxy-3-hydroxy-5-methylphenyl ester [ACD/Index Name]
Aquastatin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 836.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.4±3.0 kJ/mol
Flash Point: 254.5±27.8 °C
Index of Refraction: 1.586
Molar Refractivity: 178.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 4
ACD/LogP: 9.72
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 1726.00
ACD/KOC (pH 5.5): 930.73
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 814.62
ACD/KOC (pH 7.4): 439.28
Polar Surface Area: 203 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 533.0±3.0 cm3

Click to predict properties on the Chemicalize site


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