ChemSpider 2D Image | Methyl 2-cyano-3,11-dioxooleana-1,12-dien-30-oate | C32H43NO4

Methyl 2-cyano-3,11-dioxooleana-1,12-dien-30-oate

  • Molecular FormulaC32H43NO4
  • Average mass505.688 Da
  • Monoisotopic mass505.319214 Da
  • ChemSpider ID17614360

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

2-Cyano-3,11-dioxooléana-1,12-dién-30-oate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-cyano-3,11-dioxooleana-1,12-dien-30-oate [ACD/IUPAC Name]
Methyl-2-cyan-3,11-dioxooleana-1,12-dien-30-oat [German] [ACD/IUPAC Name]
Oleana-1,12-dien-30-oic acid, 2-cyano-3,11-dioxo-, methyl ester [ACD/Index Name]
(2S,4aS,6aS,6bR,8aR,12aS,12bR,14bR)-methyl 11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14b-octadecahydropicene-2-carboxylate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL412101/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 256.0±20.3 °C
Index of Refraction: 1.559
Molar Refractivity: 141.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67647.64
ACD/KOC (pH 5.5): 99787.45
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67647.64
ACD/KOC (pH 7.4): 99787.45
Polar Surface Area: 84 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 438.2±5.0 cm3

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