ChemSpider 2D Image | Diphenylmethyl (4S,7S,12bR)-7-{[(2S)-1-ethoxy-1-oxo-4-phenyl-2-butanyl]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylate | C40H42N2O5

Diphenylmethyl (4S,7S,12bR)-7-{[(2S)-1-ethoxy-1-oxo-4-phenyl-2-butanyl]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylate

  • Molecular FormulaC40H42N2O5
  • Average mass630.772 Da
  • Monoisotopic mass630.309387 Da
  • ChemSpider ID8049713

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,7S,12bR)-7-{[(2S)-1-Éthoxy-1-oxo-4-phényl-2-butanyl]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazépine-4-carboxylate de diphénylméthyle [French] [ACD/IUPAC Name]
Diphenylmethyl (4S,7S,12bR)-7-{[(2S)-1-ethoxy-1-oxo-4-phenyl-2-butanyl]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylate [ACD/IUPAC Name]
Diphenylmethyl-(4S,7S,12bR)-7-{[(2S)-1-ethoxy-1-oxo-4-phenyl-2-butanyl]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepin-4-carboxylat [German] [ACD/IUPAC Name]
Pyrido[2,1-a][2]benzazepine-4-carboxylic acid, 7-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1,2,3,4,6,7,8,12b-octahydro-6-oxo-, diphenylmethyl ester, (4S,7S,12bR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 782.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 426.8±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 182.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 97276.09
ACD/KOC (pH 5.5): 123593.66
ACD/LogD (pH 7.4): 6.96
ACD/BCF (pH 7.4): 114131.98
ACD/KOC (pH 7.4): 145009.83
Polar Surface Area: 85 Å2
Polarizability: 72.2±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 508.2±5.0 cm3

Click to predict properties on the Chemicalize site


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