ChemSpider 2D Image | (3beta,21alpha,22beta)-3,21-Dihydroxy-22-{[(2E)-2-methyl-2-butenoyl]oxy}-3,25-epoxyolean-12-en-28-oic acid | C35H52O7

(3β,21α,22β)-3,21-Dihydroxy-22-{[(2E)-2-methyl-2-butenoyl]oxy}-3,25-epoxyolean-12-en-28-oic acid

  • Molecular FormulaC35H52O7
  • Average mass584.783 Da
  • Monoisotopic mass584.371277 Da
  • ChemSpider ID8826308

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,21α,22β)-3,21-Dihydroxy-22-{[(2E)-2-methyl-2-butenoyl]oxy}-3,25-epoxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,21α,22β)-3,21-Dihydroxy-22-{[(2E)-2-methyl-2-butenoyl]oxy}-3,25-epoxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,21α,22β)-3,21-dihydroxy-22-{[(2E)-2-méthyl-2-butenoyl]oxy}-3,25-époxyoléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3,25-epoxy-3,21-dihydroxy-22-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-, (3β,21α,22β)- [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: 684.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±6.0 kJ/mol
Flash Point: 209.2±25.0 °C
Index of Refraction: 1.584
Molar Refractivity: 159.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 3765.44
ACD/KOC (pH 5.5): 4385.31
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 75.83
ACD/KOC (pH 7.4): 88.32
Polar Surface Area: 113 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 476.5±5.0 cm3

Click to predict properties on the Chemicalize site


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