ChemSpider 2D Image | Methyl (13xi)-2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate | C32H43NO4

Methyl (13ξ)-2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate

  • Molecular FormulaC32H43NO4
  • Average mass505.688 Da
  • Monoisotopic mass505.319214 Da
  • ChemSpider ID28289912

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(13ξ)-2-Cyano-3,12-dioxooléana-1,9(11)-dién-28-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (13ξ)-2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate [ACD/IUPAC Name]
Methyl-(13ξ)-2-cyan-3,12-dioxooleana-1,9(11)-dien-28-oat [German] [ACD/IUPAC Name]
Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-, methyl ester, (13ξ)- [ACD/Index Name]
(4aS,6aR,6bS,8aR,12aS,14bS)-Methyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate
(4aS,6aR,6bS,8aR,12aS,14bS)-Methyl11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate
[218600-53-4] [RN]
218600-53-4 [RN]
Bardoxolone methyl [USAN] [Wiki]
bardoxolonemethyl
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 600.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 256.5±21.7 °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: 6.22
    ACD/LogD (pH 5.5): 6.54
    ACD/BCF (pH 5.5): 55028.50
    ACD/KOC (pH 5.5): 86078.48
    ACD/LogD (pH 7.4): 6.54
    ACD/BCF (pH 7.4): 55028.50
    ACD/KOC (pH 7.4): 86078.48
    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

    Click to predict properties on the Chemicalize site


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