ChemSpider 2D Image | 21-Acetoxy-3,15,16,28-tetrahydroxyolean-12-en-22-yl 2-methylbutanoate | C37H60O8

21-Acetoxy-3,15,16,28-tetrahydroxyolean-12-en-22-yl 2-methylbutanoate

  • Molecular FormulaC37H60O8
  • Average mass632.867 Da
  • Monoisotopic mass632.428833 Da
  • ChemSpider ID24611729
  • defined stereocentres - 12 of 13 defined stereocentres


More details:






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

21-Acetoxy-3,15,16,28-tetrahydroxyolean-12-en-22-yl 2-methylbutanoate [ACD/IUPAC Name]
21-Acetoxy-3,15,16,28-tetrahydroxyolean-12-en-22-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate de 21-acétoxy-3,15,16,28-tétrahydroxyoléan-12-én-22-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, 21-(acetyloxy)-3,15,16,28-tetrahydroxyolean-12-en-22-yl ester [ACD/Index Name]
ISORACEMOSOL A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 668.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.5±6.0 kJ/mol
Flash Point: 195.1±25.0 °C
Index of Refraction: 1.560
Molar Refractivity: 172.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 6.98
ACD/BCF (pH 5.5): 118188.47
ACD/KOC (pH 5.5): 148774.09
ACD/LogD (pH 7.4): 6.98
ACD/BCF (pH 7.4): 118188.34
ACD/KOC (pH 7.4): 148773.94
Polar Surface Area: 134 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 533.4±5.0 cm3

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