ChemSpider 2D Image | Methyl 2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oate | C32H45NO4

Methyl 2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oate

  • Molecular FormulaC32H45NO4
  • Average mass507.704 Da
  • Monoisotopic mass507.334869 Da
  • ChemSpider ID8919549

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

2-Cyano-3-hydroxy-12-oxooléana-2,9(11)-dién-28-oate de méthyle [French] [ACD/IUPAC Name]
305818-40-0 [RN]
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,14,14a,14b-octadecahydropicene-4a-carboxylate
Methyl 2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oate [ACD/IUPAC Name]
Methyl-2-cyan-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oat [German] [ACD/IUPAC Name]
Oleana-2,9(11)-dien-28-oic acid, 2-cyano-3-hydroxy-12-oxo-, methyl ester [ACD/Index Name]
1,2-dihydro-2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid methyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.4±6.0 kJ/mol
Flash Point: 316.4±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 142.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 7.73
ACD/LogD (pH 5.5): 7.43
ACD/BCF (pH 5.5): 259424.22
ACD/KOC (pH 5.5): 261137.17
ACD/LogD (pH 7.4): 7.41
ACD/BCF (pH 7.4): 250691.66
ACD/KOC (pH 7.4): 252346.94
Polar Surface Area: 87 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 438.5±5.0 cm3

Click to predict properties on the Chemicalize site


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