ChemSpider 2D Image | Methyl N-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-isoleucyl-L-methioninate | C33H45N3O8S

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

  • Molecular FormulaC33H45N3O8S
  • Average mass643.791 Da
  • Monoisotopic mass643.292725 Da
  • ChemSpider ID35146043

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Methionine, N-[(7S)-7-(acetylamino)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-10-yl]-L-isoleucyl-, 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-isoleucyl-L-methioninate [ACD/IUPAC Name]
Methyl-N-[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-isoleucyl-L-methioninat [German] [ACD/IUPAC Name]
N-[(7S)-7-Acétamido-1,2,3-triméthoxy-9-oxo-5,6,7,9-tétrahydrobenzo[a]heptalén-10-yl]-L-isoleucyl-L-méthioninate de méthyle [French] [ACD/IUPAC Name]
(S)-methyl 2-((2S,3S)-2-(((S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl)amino)-3-methylpentanamido)-4-(methylthio)butanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 916.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.4±3.0 kJ/mol
Flash Point: 508.1±34.3 °C
Index of Refraction: 1.581
Molar Refractivity: 173.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.27
ACD/KOC (pH 5.5): 1556.68
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.27
ACD/KOC (pH 7.4): 1556.69
Polar Surface Area: 167 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 518.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement