ChemSpider 2D Image | (3beta,22beta)-3-(Benzoyloxy)-22-[(3-methyl-2-butenoyl)oxy]olean-12-en-28-oic acid | C42H58O6

(3β,22β)-3-(Benzoyloxy)-22-[(3-methyl-2-butenoyl)oxy]olean-12-en-28-oic acid

  • Molecular FormulaC42H58O6
  • Average mass658.906 Da
  • Monoisotopic mass658.423340 Da
  • ChemSpider ID31140596

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,22β)-3-(Benzoyloxy)-22-[(3-methyl-2-butenoyl)oxy]olean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,22β)-3-(Benzoyloxy)-22-[(3-methyl-2-butenoyl)oxy]olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,22β)-3-(benzoyloxy)-22-[(3-méthyl-2-butenoyl)oxy]oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-(benzoyloxy)-22-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-, (3β,22β)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 698.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 202.2±25.0 °C
Index of Refraction: 1.572
Molar Refractivity: 187.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 13.06
ACD/LogD (pH 5.5): 10.56
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2985287.00
ACD/LogD (pH 7.4): 8.81
ACD/BCF (pH 7.4): 505979.63
ACD/KOC (pH 7.4): 52835.31
Polar Surface Area: 90 Å2
Polarizability: 74.5±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 571.3±5.0 cm3

Click to predict properties on the Chemicalize site


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