ChemSpider 2D Image | Methyl N-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-methionyl-beta-alaninate | C30H39N3O8S

Methyl N-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-methionyl-β-alaninate

  • Molecular FormulaC30H39N3O8S
  • Average mass601.711 Da
  • Monoisotopic mass601.245789 Da
  • ChemSpider ID35147231

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Methyl N-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-methionyl-β-alaninate [ACD/IUPAC Name]
Methyl-N-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-methionyl-β-alaninat [German] [ACD/IUPAC Name]
N-[(7S)-7-Acétamido-1,2,3-triméthoxy-9-oxo-5,6,7,9-tétrahydrobenzo[a]heptalén-10-yl]-L-méthionyl-β-alaninate de méthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[(7S)-7-(acetylamino)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-10-yl]-L-methionyl-, methyl ester [ACD/Index Name]
methyl 3-((S)-2-(((S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl)amino)-4-(methylthio)butanamido)propanoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 932.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.7±3.0 kJ/mol
Flash Point: 517.6±34.3 °C
Index of Refraction: 1.593
Molar Refractivity: 159.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.22
ACD/KOC (pH 5.5): 277.86
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.22
ACD/KOC (pH 7.4): 277.86
Polar Surface Area: 167 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 469.6±5.0 cm3

Click to predict properties on the Chemicalize site


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