ChemSpider 2D Image | (3S,11E)-16-Hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl beta-D-glucopyranosiduronic acid | C24H30O11

(3S,11E)-16-Hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC24H30O11
  • Average mass494.488 Da
  • Monoisotopic mass494.178802 Da
  • ChemSpider ID57530603

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,11E)-16-Hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3S,11E)-16-Hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 14-(β-D-glucopyranuronosyloxy)-3,4,5,6,9,10-hexahydro-16-hydroxy-3-methyl-, (3S,11E)- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de (3S,11E)-16-hydroxy-3-méthyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotétradécin-14-yle [French] [ACD/IUPAC Name]
1032558-19-2 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 846.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.9±3.0 kJ/mol
Flash Point: 288.0±27.8 °C
Index of Refraction: 1.586
Molar Refractivity: 119.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 180 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 354.7±3.0 cm3

Click to predict properties on the Chemicalize site


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