ChemSpider 2D Image | (3alpha,5xi,8alpha,9xi,10alpha,14beta,17alpha)-3-(Hydroxymethoxy)-11-oxooleana-12,18-dien-29-oic acid | C31H46O5

(3α,5ξ,8α,9ξ,10α,14β,17α)-3-(Hydroxymethoxy)-11-oxooleana-12,18-dien-29-oic acid

  • Molecular FormulaC31H46O5
  • Average mass498.694 Da
  • Monoisotopic mass498.334534 Da
  • ChemSpider ID113598621

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(3α,5ξ,8α,9ξ,10α,14β,17α)-3-(Hydroxymethoxy)-11-oxooleana-12,18-dien-29-oic acid [ACD/IUPAC Name]
(3α,5ξ,8α,9ξ,10α,14β,17α)-3-(Hydroxymethoxy)-11-oxooleana-12,18-dien-29-säure [German] [ACD/IUPAC Name]
Acide (3α,5ξ,8α,9ξ,10α,14β,17α)-3-(hydroxyméthoxy)-11-oxooléana-12,18-dién-29-oïque [French] [ACD/IUPAC Name]
Oleana-12,18-dien-29-oic acid, 3-(hydroxymethoxy)-11-oxo-, (3α,5ξ,8α,9ξ,10α,14β,17α)- [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: 598.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.3±6.0 kJ/mol
Flash Point: 186.3±23.6 °C
Index of Refraction: 1.569
Molar Refractivity: 139.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 1209.27
ACD/KOC (pH 5.5): 2365.37
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 20.38
ACD/KOC (pH 7.4): 39.87
Polar Surface Area: 84 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 426.3±5.0 cm3

Click to predict properties on the Chemicalize site


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