ChemSpider 2D Image | Ethyl 1-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-4-piperidinecarboxylate | C29H36N2O7

Ethyl 1-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-4-piperidinecarboxylate

  • Molecular FormulaC29H36N2O7
  • Average mass524.605 Da
  • Monoisotopic mass524.252258 Da
  • ChemSpider ID17468550
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-[(7S)-7-Acétamido-1,2,3-triméthoxy-9-oxo-5,6,7,9-tétrahydrobenzo[a]heptalén-10-yl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(7S)-7-(acetylamino)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-10-yl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1173688-84-0 [RN]
ethyl 1-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]piperidine-4-carboxylate
MCULE-7654223100
MolPort-002-529-905
STOCK1N-57984
ZINC08789549

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 783.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 113.9±3.0 kJ/mol
    Flash Point: 427.4±32.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 141.0±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.50
    ACD/KOC (pH 5.5): 526.52
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.53
    ACD/KOC (pH 7.4): 526.91
    Polar Surface Area: 103 Å2
    Polarizability: 55.9±0.5 10-24cm3
    Surface Tension: 54.3±5.0 dyne/cm
    Molar Volume: 415.7±5.0 cm3

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