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

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

  • Molecular FormulaC31H31N3O8
  • Average mass573.593 Da
  • Monoisotopic mass573.211121 Da
  • ChemSpider ID64860320

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

3-(2-Hydroxy-7-méthoxy-3-quinoléinyl)-3-(3-hydroxy-4-oxo-6-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-11-yl]méthyl}-4H-pyran-2-yl)propanoate de méthyle [French] [ACD/IUPAC Name]
3-Quinolinepropanoic acid, 2-hydroxy-β-[3-hydroxy-4-oxo-6-[[(5S)-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]-7-methoxy-, methyl ester [ACD/Index Name]
Methyl 3-(2-hydroxy-7-methoxy-3-quinolinyl)-3-(3-hydroxy-4-oxo-6-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-4H-pyran-2-yl)propanoate [ACD/IUPAC Name]
Methyl-3-(2-hydroxy-7-methoxy-3-chinolinyl)-3-(3-hydroxy-4-oxo-6-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-4H-pyran-2-yl)propanoat [German] [ACD/IUPAC Name]
2058077-98-6 [RN]
methyl 3-(3-hydroxy-4-oxo-6-(((1S,5R)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)methyl)-4H-pyran-2-yl)-3-(2-hydroxy-7-methoxyquinolin-3-yl)propanoate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 892.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 135.9±3.0 kJ/mol
    Flash Point: 493.4±34.3 °C
    Index of Refraction: 1.705
    Molar Refractivity: 150.9±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.48
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 2.43
    ACD/KOC (pH 7.4): 39.71
    Polar Surface Area: 139 Å2
    Polarizability: 59.8±0.5 10-24cm3
    Surface Tension: 78.8±5.0 dyne/cm
    Molar Volume: 388.2±5.0 cm3

    Click to predict properties on the Chemicalize site


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