ChemSpider 2D Image | (3beta,18alpha)-3-[(2-Carboxybenzoyl)oxy]-11-oxoolean-12-en-30-oic acid | C38H50O7

(3β,18α)-3-[(2-Carboxybenzoyl)oxy]-11-oxoolean-12-en-30-oic acid

  • Molecular FormulaC38H50O7
  • Average mass618.799 Da
  • Monoisotopic mass618.355652 Da
  • ChemSpider ID8614257

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,18α)-3-[(2-Carboxybenzoyl)oxy]-11-oxoolean-12-en-30-oic acid [ACD/IUPAC Name]
(3β,18α)-3-[(2-Carboxybenzoyl)oxy]-11-oxoolean-12-en-30-säure [German] [ACD/IUPAC Name]
1,2-Benzenedicarboxylic acid, mono[(3β,18α)-30-hydroxy-11,30-dioxoolean-12-en-3-yl] ester [ACD/Index Name]
Acide (3β,18α)-3-[(2-carboxybenzoyl)oxy]-11-oxooléan-12-én-30-oïque [French] [ACD/IUPAC 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: 729.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.8±3.0 kJ/mol
Flash Point: 221.8±26.4 °C
Index of Refraction: 1.592
Molar Refractivity: 169.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.42
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 1521.31
ACD/KOC (pH 5.5): 952.35
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 26.74
ACD/KOC (pH 7.4): 16.74
Polar Surface Area: 118 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 501.0±5.0 cm3

Click to predict properties on the Chemicalize site


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