ChemSpider 2D Image | (3beta,9xi,15alpha,16alpha,18xi,21beta,22alpha)-22-Acetoxy-3,15,16,21-tetrahydroxyolean-12-en-28-yl 2-methylbutanoate | C37H60O8

(3β,9ξ,15α,16α,18ξ,21β,22α)-22-Acetoxy-3,15,16,21-tetrahydroxyolean-12-en-28-yl 2-methylbutanoate

  • Molecular FormulaC37H60O8
  • Average mass632.867 Da
  • Monoisotopic mass632.428833 Da
  • ChemSpider ID28286275

  • defined stereocentres - 10 of 13 defined stereocentres

More details:

Featured data source
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(3β,9ξ,15α,16α,18ξ,21β,22α)-22-Acetoxy-3,15,16,21-tetrahydroxyolean-12-en-28-yl 2-methylbutanoate [ACD/IUPAC Name]
(3β,9ξ,15α,16α,18ξ,21β,22α)-22-Acetoxy-3,15,16,21-tetrahydroxyolean-12-en-28-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate de (3β,9ξ,15α,16α,18ξ,21β,22α)-22-acétoxy-3,15,16,21-tétrahydroxyoléan-12-én-28-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (3β,9ξ,15α,16α,18ξ,21β,22α)-22-(acetyloxy)-3,15,16,21-tetrahydroxyolean-12-en-28-yl ester [ACD/Index Name]
RACEMOSOL A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 667.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±6.0 kJ/mol
Flash Point: 194.6±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: 6.87
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 81094.93
ACD/KOC (pH 5.5): 113615.49
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 81094.76
ACD/KOC (pH 7.4): 113615.24
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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