ChemSpider 2D Image | Methyl (2S,3aS,6R,7aS)-1-[(2R)-2-({(2R)-2-acetoxy-3-[4-(benzyloxy)phenyl]propanoyl}amino)-4-methylpentanoyl]-6-hydroxyoctahydro-1H-indole-2-carboxylate | C34H44N2O8

Methyl (2S,3aS,6R,7aS)-1-[(2R)-2-({(2R)-2-acetoxy-3-[4-(benzyloxy)phenyl]propanoyl}amino)-4-methylpentanoyl]-6-hydroxyoctahydro-1H-indole-2-carboxylate

  • Molecular FormulaC34H44N2O8
  • Average mass608.722 Da
  • Monoisotopic mass608.309753 Da
  • ChemSpider ID9344521

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,3aS,6R,7aS)-1-[(2R)-2-({(2R)-2-Acétoxy-3-[4-(benzyloxy)phényl]propanoyl}amino)-4-méthylpentanoyl]-6-hydroxyoctahydro-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (2S,3aS,6R,7aS)-1-[(2R)-2-({(2R)-2-acetoxy-3-[4-(benzyloxy)phenyl]propanoyl}amino)-4-methylpentanoyl]-6-hydroxyoctahydro-1H-indole-2-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3aS,6R,7aS)-1-[(2R)-2-({(2R)-2-acetoxy-3-[4-(benzyloxy)phenyl]propanoyl}amino)-4-methylpentanoyl]-6-hydroxyoctahydro-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 798.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.7±3.0 kJ/mol
Flash Point: 436.4±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 162.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2118.45
ACD/KOC (pH 5.5): 8362.95
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2118.44
ACD/KOC (pH 7.4): 8362.94
Polar Surface Area: 131 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 502.1±3.0 cm3

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