ChemSpider 2D Image | 2-{[(5xi,9xi,18xi)-30-Methoxy-11,30-dioxoolean-12-en-3-yl]oxy}benzoic acid | C38H52O6

2-{[(5ξ,9ξ,18ξ)-30-Methoxy-11,30-dioxoolean-12-en-3-yl]oxy}benzoic acid

  • Molecular FormulaC38H52O6
  • Average mass604.816 Da
  • Monoisotopic mass604.376404 Da
  • ChemSpider ID21344173

  • defined stereocentres - 5 of 9 defined stereocentres

More details:

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

2-{[(5ξ,9ξ,18ξ)-30-Methoxy-11,30-dioxoolean-12-en-3-yl]oxy}benzoesäure [German] [ACD/IUPAC Name]
2-{[(5ξ,9ξ,18ξ)-30-Methoxy-11,30-dioxoolean-12-en-3-yl]oxy}benzoic acid [ACD/IUPAC Name]
Acide 2-{[(5ξ,9ξ,18ξ)-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, (5ξ,9ξ,18ξ)- [ACD/Index Name]
2-[[(6AR,6BS,8AS,11S,14BS)-11-METHOXYCARBONYL-4,4,6A,6B,8A,11,14B-HEPTAMETHYL-14-OXO-2,3,4A,5,6,7,8,9,10,12,12A,14A-DODECAHYDRO-1H-PICEN-3-YL]OXY]BENZOIC ACID

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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