ChemSpider 2D Image | Ethyl 4-{N-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-alanyl}-1-piperazinecarboxylate | C31H40N4O8

Ethyl 4-{N-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-alanyl}-1-piperazinecarboxylate

  • Molecular FormulaC31H40N4O8
  • Average mass596.671 Da
  • Monoisotopic mass596.284607 Da
  • ChemSpider ID30717187

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Piperazinecarboxylic acid, 4-[(2S)-2-[[(7S)-7-(acetylamino)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-10-yl]amino]-1-oxopropyl]-, ethyl ester [ACD/Index Name]
4-{N-[(7S)-7-Acétamido-1,2,3-triméthoxy-9-oxo-5,6,7,9-tétrahydrobenzo[a]heptalén-10-yl]-L-alanyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{N-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-alanyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{N-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-alanyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
1574294-36-2 [RN]
ethyl 4-((S)-2-(((S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl)amino)propanoyl)piperazine-1-carboxylate
ethyl 4-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperazine-1-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 889.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 129.3±3.0 kJ/mol
    Flash Point: 491.9±34.3 °C
    Index of Refraction: 1.605
    Molar Refractivity: 157.9±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.51
    ACD/KOC (pH 5.5): 174.54
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.51
    ACD/KOC (pH 7.4): 174.55
    Polar Surface Area: 136 Å2
    Polarizability: 62.6±0.5 10-24cm3
    Surface Tension: 58.8±5.0 dyne/cm
    Molar Volume: 458.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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