ChemSpider 2D Image | (3beta,5xi,9xi,13xi,18xi)-Lup-20(29)-en-3-yl (3E)-4-(4-hydroxy-3-methoxyphenyl)-3-butenoate | C41H60O4

(3β,5ξ,9ξ,13ξ,18ξ)-Lup-20(29)-en-3-yl (3E)-4-(4-hydroxy-3-methoxyphenyl)-3-butenoate

  • Molecular FormulaC41H60O4
  • Average mass616.913 Da
  • Monoisotopic mass616.449158 Da
  • ChemSpider ID28282953

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 10 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3E)-4-(4-Hydroxy-3-méthoxyphényl)-3-buténoate de (3β,5ξ,9ξ,13ξ,18ξ)-lup-20(29)-én-3-yle [French] [ACD/IUPAC Name]
(3β,5ξ,9ξ,13ξ,18ξ)-Lup-20(29)-en-3-yl (3E)-4-(4-hydroxy-3-methoxyphenyl)-3-butenoate [ACD/IUPAC Name]
(3β,5ξ,9ξ,13ξ,18ξ)-Lup-20(29)-en-3-yl-(3E)-4-(4-hydroxy-3-methoxyphenyl)-3-butenoat [German] [ACD/IUPAC Name]
3-Butenoic acid, 4-(4-hydroxy-3-methoxyphenyl)-, (3β,5ξ,9ξ,13ξ,18ξ)-lup-20(29)-en-3-yl ester, (3E)- [ACD/Index Name]
3b-(E)-feruloylupeol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 667.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 193.3±23.6 °C
Index of Refraction: 1.564
Molar Refractivity: 183.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 13.45
ACD/LogD (pH 5.5): 11.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 56 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 563.2±5.0 cm3

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