ChemSpider 2D Image | N~2~-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-N-[2-methoxy-5-(methylcarbamoyl)phenyl]-L-alloisoleucinamide | C36H44N4O8

N2-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-N-[2-methoxy-5-(methylcarbamoyl)phenyl]-L-alloisoleucinamide

  • Molecular FormulaC36H44N4O8
  • Average mass660.757 Da
  • Monoisotopic mass660.315918 Da
  • ChemSpider ID44206981
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

Benzamide, 3-[[(2S,3R)-2-[[(7S)-7-(acetylamino)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-10-yl]amino]-3-methyl-1-oxopentyl]amino]-4-methoxy-N-methyl- [ACD/Index Name]
N2-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-N-[2-methoxy-5-(methylcarbamoyl)phenyl]-L-alloisoleucinamid [German] [ACD/IUPAC Name]
N2-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-N-[2-methoxy-5-(methylcarbamoyl)phenyl]-L-alloisoleucinamide [ACD/IUPAC Name]
N2-[(7S)-7-Acétamido-1,2,3-triméthoxy-9-oxo-5,6,7,9-tétrahydrobenzo[a]heptalén-10-yl]-N-[2-méthoxy-5-(méthylcarbamoyl)phényl]-L-alloisoleucinamide [French] [ACD/IUPAC Name]
3-((2S,3R)-2-(((S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl)amino)-3-methylpentanamido)-4-methoxy-N-methylbenzamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 942.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.3±3.0 kJ/mol
Flash Point: 523.9±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 179.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.43
ACD/KOC (pH 5.5): 860.92
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.43
ACD/KOC (pH 7.4): 860.95
Polar Surface Area: 153 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 520.9±5.0 cm3

Click to predict properties on the Chemicalize site






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