Found 10 results

Search term: MF = 'C_{35}H_{44}N_{2}O_{12}'
ChemSpider 2D Image | Methyl N-(4-{[(11beta)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)-3-nitrotyrosinate | C35H44N2O12

Methyl N-(4-{[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)-3-nitrotyrosinate

  • Molecular FormulaC35H44N2O12
  • Average mass684.730 Da
  • Monoisotopic mass684.289429 Da
  • ChemSpider ID17467326

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

Methyl N-(4-{[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)-3-nitrotyrosinate [ACD/IUPAC Name]
Methyl-N-(4-{[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)-3-nitrotyrosinat [German] [ACD/IUPAC Name]
N-(4-{[(11β)-11,17-Dihydroxy-3,20-dioxoprégn-4-én-21-yl]oxy}-4-oxobutanoyl)-3-nitrotyrosinate de méthyle [French] [ACD/IUPAC Name]
Tyrosine, N-[4-[[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy]-1,4-dioxobutyl]-3-nitro-, methyl ester [ACD/Index Name]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 884.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 134.7±3.0 kJ/mol
    Flash Point: 488.9±34.3 °C
    Index of Refraction: 1.616
    Molar Refractivity: 170.8±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 4
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 2
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 139.38
    ACD/KOC (pH 5.5): 1179.69
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 35.73
    ACD/KOC (pH 7.4): 302.44
    Polar Surface Area: 222 Å2
    Polarizability: 67.7±0.5 10-24cm3
    Surface Tension: 69.5±5.0 dyne/cm
    Molar Volume: 488.9±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement