ChemSpider 2D Image | Methyl 3-(3-hydroxy-4-oxo-6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]methyl}-4H-pyran-2-yl)-3-(6-methoxy-2-oxo-1,2-dihydro-3-quinolinyl)propanoate | C31H31N3O8

Methyl 3-(3-hydroxy-4-oxo-6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-4H-pyran-2-yl)-3-(6-methoxy-2-oxo-1,2-dihydro-3-quinolinyl)propanoate

  • Molecular FormulaC31H31N3O8
  • Average mass573.593 Da
  • Monoisotopic mass573.211121 Da
  • ChemSpider ID58803728

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

3-(3-Hydroxy-4-oxo-6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-11-yl]méthyl}-4H-pyran-2-yl)-3-(6-méthoxy-2-oxo-1,2-dihydro-3-quinoléinyl)propanoate de méthyle [French] [ACD/IUPAC Name]
3-Quinolinepropanoic acid, 1,2-dihydro-β-[3-hydroxy-4-oxo-6-[[(1S,5R)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl]-4H-pyran-2-yl]-6-methoxy-2-oxo-, methyl est er [ACD/Index Name]
Methyl 3-(3-hydroxy-4-oxo-6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-4H-pyran-2-yl)-3-(6-methoxy-2-oxo-1,2-dihydro-3-quinolinyl)propanoate [ACD/IUPAC Name]
Methyl-3-(3-hydroxy-4-oxo-6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-4H-pyran-2-yl)-3-(6-methoxy-2-oxo-1,2-dihydro-3-chinolinyl)propanoat [German] [ACD/IUPAC 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: 889.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.5±3.0 kJ/mol
Flash Point: 492.0±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 149.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.46
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.89
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 36.22
Polar Surface Area: 135 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 73.1±5.0 dyne/cm
Molar Volume: 392.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement