ChemSpider 2D Image | 2-(2-Carboxy-2-propanyl)-4-(2-methyl-2-propanyl)-5-{[(4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]amino}phenyl beta-D-erythro-hexopyranosiduronic acid | C30H34N2O11

2-(2-Carboxy-2-propanyl)-4-(2-methyl-2-propanyl)-5-{[(4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]amino}phenyl β-D-erythro-hexopyranosiduronic acid

  • Molecular FormulaC30H34N2O11
  • Average mass598.598 Da
  • Monoisotopic mass598.216248 Da
  • ChemSpider ID107446849

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

2-(2-Carboxy-2-propanyl)-4-(2-methyl-2-propanyl)-5-{[(4-oxo-1,4-dihydro-3-chinolinyl)carbonyl]amino}phenyl-β-D-erythro-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
2-(2-Carboxy-2-propanyl)-4-(2-methyl-2-propanyl)-5-{[(4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]amino}phenyl β-D-erythro-hexopyranosiduronic acid [ACD/IUPAC Name]
Acide β-D-érythro-hexopyranosiduronique de 2-(2-carboxy-2-propanyl)-4-(2-méthyl-2-propanyl)-5-{[(4-oxo-1,4-dihydro-3-quinoléinyl)carbonyl]amino}phényle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[[(1,4-dihydro-4-oxo-3-quinolinyl)carbonyl]amino]-5-(1,1-dimethylethyl)-2-(β-D-erythro-hexopyranuronosyloxy)-α,α-dimethyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 854.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.2±3.0 kJ/mol
Flash Point: 470.8±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 149.2±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.57
ACD/LogD (pH 5.5): -1.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 212 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 75.7±3.0 dyne/cm
Molar Volume: 407.4±3.0 cm3

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