ChemSpider 2D Image | (3beta,5xi,16alpha,18xi,21beta,22alpha)-3,16-Dihydroxy-28-oxo-22-{[(2E)-3-phenyl-2-propenoyl]oxy}olean-12-en-21-yl (2Z)-2-methyl-2-butenoate | C44H60O7

(3β,5ξ,16α,18ξ,21β,22α)-3,16-Dihydroxy-28-oxo-22-{[(2E)-3-phenyl-2-propenoyl]oxy}olean-12-en-21-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC44H60O7
  • Average mass700.943 Da
  • Monoisotopic mass700.433899 Da
  • ChemSpider ID9608849

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(2Z)-2-Méthyl-2-buténoate de (3β,5ξ,16α,18ξ,21β,22α)-3,16-dihydroxy-28-oxo-22-{[(2E)-3-phényl-2-propenoyl]oxy}oléan-12-én-21-yle [French] [ACD/IUPAC Name]
(3β,5ξ,16α,18ξ,21β,22α)-3,16-Dihydroxy-28-oxo-22-{[(2E)-3-phenyl-2-propenoyl]oxy}olean-12-en-21-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3β,5ξ,16α,18ξ,21β,22α)-3,16-Dihydroxy-28-oxo-22-{[(2E)-3-phenyl-2-propenoyl]oxy}olean-12-en-21-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3β,5ξ,16α,18ξ,21β,22α)-3,16-dihydroxy-28-oxo-22-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-21-yl ester, (2Z)- [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: 747.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 215.6±26.4 °C
Index of Refraction: 1.583
Molar Refractivity: 198.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 10.93
ACD/LogD (pH 5.5): 10.02
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6756762.00
ACD/LogD (pH 7.4): 10.02
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6756754.50
Polar Surface Area: 110 Å2
Polarizability: 78.8±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 595.2±5.0 cm3

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