ChemSpider 2D Image | Methyl 3-({2-[(1S,5R,6R,8aR)-6-acetoxy-5-(acetoxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-1-(2-oxo-2,5-dihydro-3-furanyl)ethyl}amino)-2-hydroxy-4-phenylbutanoate | C35H47NO9

Methyl 3-({2-[(1S,5R,6R,8aR)-6-acetoxy-5-(acetoxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-1-(2-oxo-2,5-dihydro-3-furanyl)ethyl}amino)-2-hydroxy-4-phenylbutanoate

  • Molecular FormulaC35H47NO9
  • Average mass625.749 Da
  • Monoisotopic mass625.325073 Da
  • ChemSpider ID8321372

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

3-({2-[(1S,5R,6R,8aR)-6-Acétoxy-5-(acétoxyméthyl)-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]-1-(2-oxo-2,5-dihydro-3-furanyl)éthyl}amino)-2-hydroxy-4-phénylbutanoate de méthyle [French] [ACD/IUPAC Name]
Benzenebutanoic acid, β-[[2-[(1S,5R,6R,8aR)-6-(acetyloxy)-5-[(acetyloxy)methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]-1-(2,5-dihydro-2-oxo-3-furanyl)ethyl]amino]-α-hydroxy-, methyl ester [ACD/Index Name]
Methyl 3-({2-[(1S,5R,6R,8aR)-6-acetoxy-5-(acetoxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-1-(2-oxo-2,5-dihydro-3-furanyl)ethyl}amino)-2-hydroxy-4-phenylbutanoate [ACD/IUPAC Name]
Methyl-3-({2-[(1S,5R,6R,8aR)-6-acetoxy-5-(acetoxymethyl)-5,8a-dimethyl-2-methylendecahydro-1-naphthalinyl]-1-(2-oxo-2,5-dihydro-3-furanyl)ethyl}amino)-2-hydroxy-4-phenylbutanoat [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: 728.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.6±3.0 kJ/mol
Flash Point: 394.3±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 166.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 690.18
ACD/KOC (pH 5.5): 2142.75
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4577.12
ACD/KOC (pH 7.4): 14210.17
Polar Surface Area: 137 Å2
Polarizability: 66.1±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 513.6±5.0 cm3

Click to predict properties on the Chemicalize site


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