ChemSpider 2D Image | 2-{[(3beta)-30-Methoxy-11,30-dioxoolean-12-en-3-yl]oxy}benzoic acid | C38H52O6

2-{[(3β)-30-Methoxy-11,30-dioxoolean-12-en-3-yl]oxy}benzoic acid

  • Molecular FormulaC38H52O6
  • Average mass604.816 Da
  • Monoisotopic mass604.376404 Da
  • ChemSpider ID9653794

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2-{[(3β)-30-Methoxy-11,30-dioxoolean-12-en-3-yl]oxy}benzoesäure [German] [ACD/IUPAC Name]
2-{[(3β)-30-Methoxy-11,30-dioxoolean-12-en-3-yl]oxy}benzoic acid [ACD/IUPAC Name]
Acide 2-{[(3β)-30-méthoxy-11,30-dioxooléan-12-én-3-yl]oxy}benzoïque [French] [ACD/IUPAC Name]
Olean-12-en-30-oic acid, 3-(2-carboxyphenoxy)-11-oxo-, 30-methyl ester, (3β)- [ACD/Index Name]
2-((3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yloxy)benzoic acid
CHEMBL382614
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL382614/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 675.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 202.0±25.0 °C
Index of Refraction: 1.576
Molar Refractivity: 169.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 9.21
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 42206.20
ACD/KOC (pH 5.5): 18693.22
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 3795.50
ACD/KOC (pH 7.4): 1681.04
Polar Surface Area: 90 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 513.0±5.0 cm3

Click to predict properties on the Chemicalize site


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