ChemSpider 2D Image | N~2~-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-L-valinamide | C36H50N4O6

N2-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-L-valinamide

  • Molecular FormulaC36H50N4O6
  • Average mass634.805 Da
  • Monoisotopic mass634.373047 Da
  • ChemSpider ID44206162

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Butanamide, 2-[[(7S)-7-(acetylamino)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-10-yl]amino]-3-methyl-N-[[(1S,9aR)-octahydro-2H-quinolizin-1-yl]methyl]-, (2S)- [ACD/Index Name]
N2-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-N-[(1S,9aR)-octahydro-2H-chinolizin-1-ylmethyl]-L-valinamid [German] [ACD/IUPAC Name]
N2-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-L-valinamide [ACD/IUPAC Name]
N2-[(7S)-7-Acétamido-1,2,3-triméthoxy-9-oxo-5,6,7,9-tétrahydrobenzo[a]heptalén-10-yl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylméthyl]-L-valinamide [French] [ACD/IUPAC Name]
(S)-2-(((S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl)amino)-3-methyl-N-(((1S,9aR)-octahydro-1H-quinolizin-1-yl)methyl)butanamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 908.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.2±3.0 kJ/mol
Flash Point: 503.5±34.3 °C
Index of Refraction: 1.596
Molar Refractivity: 176.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.36
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.82
Polar Surface Area: 118 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 519.9±5.0 cm3

Click to predict properties on the Chemicalize site


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