ChemSpider 2D Image | 4-{(3E)-4-[4-(beta-D-Glucopyranuronosyloxy)phenyl]-3-hexen-3-yl}phenyl beta-D-glucopyranosiduronic acid | C30H36O14

4-{(3E)-4-[4-(β-D-Glucopyranuronosyloxy)phenyl]-3-hexen-3-yl}phenyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC30H36O14
  • Average mass620.598 Da
  • Monoisotopic mass620.210510 Da
  • ChemSpider ID2301000
  • 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

4-{(3E)-4-[4-(β-D-Glucopyranuronosyloxy)phenyl]-3-hexen-3-yl}phenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
4-{(3E)-4-[4-(β-D-Glucopyranuronosyloxy)phenyl]-3-hexen-3-yl}phenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 4-{(3E)-4-[4-(β-D-glucopyranuronosyloxy)phényl]-3-hexén-3-yl}phényle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, 4-[(1E)-1-ethyl-2-[4-(β-D-glucopyranuronosyloxy)phenyl]-1-buten-1-yl]phenyl [ACD/Index Name]
53915-13-2 [RN]
Diethylstilbestrol bisglucuronide
Diethylstilbestrol diglucuronide
β-D-Glucopyranosiduronic acid, (1,2-diethyl-1,2-ethenediyl)di-4,1-phenylene bis-, (E)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 914.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.3±3.0 kJ/mol
Flash Point: 296.0±27.8 °C
Index of Refraction: 1.662
Molar Refractivity: 150.6±0.3 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.90
ACD/LogD (pH 5.5): -4.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 233 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 81.8±3.0 dyne/cm
Molar Volume: 406.9±3.0 cm3

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