ChemSpider 2D Image | (3beta,5xi,9xi,13xi,18xi)-3-{[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}lup-20(29)-en-28-oic acid | C40H56O6

(3β,5ξ,9ξ,13ξ,18ξ)-3-{[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}lup-20(29)-en-28-oic acid

  • Molecular FormulaC40H56O6
  • Average mass632.869 Da
  • Monoisotopic mass632.407715 Da
  • ChemSpider ID4977314

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 10 defined stereocentres

More details:

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

(3β,5ξ,9ξ,13ξ,18ξ)-3-{[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}lup-20(29)-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ,13ξ,18ξ)-3-{[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}lup-20(29)-en-28-säure [German] [ACD/IUPAC Name]
(3β,5ξ,9ξ,13ξ,18ξ)-3-{[(2E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}lup-20(29)-en-28-oic acid
Acide (3β,5ξ,9ξ,13ξ,18ξ)-3-{[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]oxy}lup-20(29)-én-28-oïque [French] [ACD/IUPAC Name]
Lup-20(29)-en-28-oic acid, 3-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (3β,5ξ,9ξ,13ξ,18ξ)- [ACD/Index Name]
Lup-20(29)-en-28-oic acid, 3-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, (5ξ,9ξ,13ξ,18ξ,19ξ)-

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

AIDS092143 [DBID]
AIDS-092143 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 703.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 207.5±25.0 °C
Index of Refraction: 1.580
Molar Refractivity: 180.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 11.07
ACD/LogD (pH 5.5): 8.56
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 396289.41
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 17339.31
ACD/KOC (pH 7.4): 6200.91
Polar Surface Area: 93 Å2
Polarizability: 71.4±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 541.1±5.0 cm3

Click to predict properties on the Chemicalize site


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