ChemSpider 2D Image | (4aS,6aR,6bS,12aS,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid | C31H41NO4

(4aS,6aR,6bS,12aS,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid

  • Molecular FormulaC31H41NO4
  • Average mass491.661 Da
  • Monoisotopic mass491.303558 Da
  • ChemSpider ID28294703

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(5ξ,18α)-2-Cyan-3,12-dioxooleana-1,9(11)-dien-28-säure [German] [ACD/IUPAC Name]
Acide (5ξ,18α)-2-cyano-3,12-dioxooléana-1,9(11)-dién-28-oïque [French] [ACD/IUPAC Name]
(5ξ,18α)-2-Cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid [ACD/IUPAC Name]
218600-44-3 [RN]
2-Cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid [ACD/IUPAC Name]
2-Cyano-3,12-dioxooleana-1,9-dien-28-oic acid
2-cyano-3,12-dioxooleane-1,9(11)-dien-28-oic acid
Bardoxolone [INN] [USAN]
MFCD07772296 [MDL number]
Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-, (5ξ,18α)- [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: 632.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 336.6±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 2297.68
ACD/KOC (pH 5.5): 4565.34
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 36.14
ACD/KOC (pH 7.4): 71.81
Polar Surface Area: 95 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 413.4±5.0 cm3

Click to predict properties on the Chemicalize site


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