ChemSpider 2D Image | 5-{[(2alpha,3beta)-28-(Benzyloxy)-3-hydroxy-28-oxoolean-12-en-2-yl]oxy}-5-oxopentanoic acid | C42H60O7

5-{[(2α,3β)-28-(Benzyloxy)-3-hydroxy-28-oxoolean-12-en-2-yl]oxy}-5-oxopentanoic acid

  • Molecular FormulaC42H60O7
  • Average mass676.922 Da
  • Monoisotopic mass676.433899 Da
  • ChemSpider ID31130547
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

5-{[(2α,3β)-28-(Benzyloxy)-3-hydroxy-28-oxoolean-12-en-2-yl]oxy}-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[(2α,3β)-28-(Benzyloxy)-3-hydroxy-28-oxoolean-12-en-2-yl]oxy}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[(2α,3β)-28-(benzyloxy)-3-hydroxy-28-oxooléan-12-én-2-yl]oxy}-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, mono[(2α,3β)-3-hydroxy-28-oxo-28-(phenylmethoxy)olean-12-en-2-yl] ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 730.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 212.4±26.4 °C
Index of Refraction: 1.574
Molar Refractivity: 189.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 10.35
ACD/LogD (pH 5.5): 8.99
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 687794.38
ACD/LogD (pH 7.4): 7.19
ACD/BCF (pH 7.4): 37347.93
ACD/KOC (pH 7.4): 10813.32
Polar Surface Area: 110 Å2
Polarizability: 75.2±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 575.3±5.0 cm3

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