ChemSpider 2D Image | (3beta,5xi,16alpha,22alpha)-3,16-Dihydroxy-28-oxoolean-12-en-22-yl (2Z)-2-methyl-2-butenoate | C35H54O5

(3β,5ξ,16α,22α)-3,16-Dihydroxy-28-oxoolean-12-en-22-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC35H54O5
  • Average mass554.800 Da
  • Monoisotopic mass554.397095 Da
  • ChemSpider ID8778208

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2Z)-2-Méthyl-2-buténoate de (3β,5ξ,16α,22α)-3,16-dihydroxy-28-oxooléan-12-én-22-yle [French] [ACD/IUPAC Name]
(3β,5ξ,16α,22α)-3,16-Dihydroxy-28-oxoolean-12-en-22-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3β,5ξ,16α,22α)-3,16-Dihydroxy-28-oxoolean-12-en-22-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3β,5ξ,16α,22α)-3,16-dihydroxy-28-oxoolean-12-en-22-yl ester, (2Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 622.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.7±6.0 kJ/mol
Flash Point: 185.6±25.0 °C
Index of Refraction: 1.557
Molar Refractivity: 158.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 9.09
ACD/LogD (pH 5.5): 8.41
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 894972.88
ACD/LogD (pH 7.4): 8.41
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 894972.88
Polar Surface Area: 84 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 492.6±5.0 cm3

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