ChemSpider 2D Image | Methyl N-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-alanylglycinate | C27H33N3O8

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

  • Molecular FormulaC27H33N3O8
  • Average mass527.566 Da
  • Monoisotopic mass527.226746 Da
  • ChemSpider ID35145397

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycine, N-[(7S)-7-(acetylamino)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-10-yl]-L-alanyl-, methyl ester [ACD/Index Name]
Methyl N-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-alanylglycinate [ACD/IUPAC Name]
MethylN-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-alanylglycinat [German] [ACD/IUPAC Name]
N-[(7S)-7-Acétamido-1,2,3-triméthoxy-9-oxo-5,6,7,9-tétrahydrobenzo[a]heptalén-10-yl]-L-alanylglycinate de méthyle [French] [ACD/IUPAC Name]
methyl 2-((S)-2-(((S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl)amino)propanamido)acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 854.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.1±3.0 kJ/mol
Flash Point: 470.3±34.3 °C
Index of Refraction: 1.588
Molar Refractivity: 137.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 52.69
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 52.69
Polar Surface Area: 141 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 407.7±5.0 cm3

Click to predict properties on the Chemicalize site


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