ChemSpider 2D Image | (3aS,4R,7aR)-2,2-Dicyclopropyl-6-[{(2R)-1-[(2-hydroxyethyl)amino]-1-oxo-3-phenyl-2-propanyl}(methyl)carbamoyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl 4-[2-(7-oxabicyclo[4.1.0]hept-3-yl)vinyl]benzoa te | C41H48N2O8

(3aS,4R,7aR)-2,2-Dicyclopropyl-6-[{(2R)-1-[(2-hydroxyethyl)amino]-1-oxo-3-phenyl-2-propanyl}(methyl)carbamoyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl 4-[2-(7-oxabicyclo[4.1.0]hept-3-yl)vinyl]benzoa te

  • Molecular FormulaC41H48N2O8
  • Average mass696.828 Da
  • Monoisotopic mass696.341064 Da
  • ChemSpider ID5147554

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(3aS,4R,7aR)-2,2-Dicyclopropyl-6-[{(2R)-1-[(2-hydroxyethyl)amino]-1-oxo-3-phenyl-2-propanyl}(methyl)carbamoyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl 4-[2-(7-oxabicyclo[4.1.0]hept-3-yl)vinyl]benzoa te [ACD/IUPAC Name]
(3aS,4R,7aR)-2,2-Dicyclopropyl-6-[{(2R)-1-[(2-hydroxyethyl)amino]-1-oxo-3-phenyl-2-propanyl}(methyl)carbamoyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl-4-[2-(7-oxabicyclo[4.1.0]hept-3-yl)vinyl]benzoa t [German] [ACD/IUPAC Name]
4-[2-(7-Oxabicyclo[4.1.0]hept-3-yl)vinyl]benzoate de (3aS,4R,7aR)-2,2-dicyclopropyl-6-[{(2R)-1-[(2-hydroxyéthyl)amino]-1-oxo-3-phényl-2-propanyl}(méthyl)carbamoyl]-3a,4,5,7a-tétrahydro-1,3-benzodioxol -4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-(7-oxabicyclo[4.1.0]hept-3-yl)ethenyl]-, (3aS,4R,7aR)-2,2-dicyclopropyl-3a,4,5,7a-tetrahydro-6-[[[(1R)-2-[(2-hydroxyethyl)amino]-2-oxo-1-(phenylmethyl)ethyl]methylamino]carbonyl]-1, 3-benzodioxol-4-yl ester [ACD/Index Name]
SAD-E_001561

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

Density: 1.3±0.1 g/cm3
Boiling Point: 920.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.2±3.0 kJ/mol
Flash Point: 510.3±34.3 °C
Index of Refraction: 1.643
Molar Refractivity: 189.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3319.88
ACD/KOC (pH 5.5): 11534.89
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3319.88
ACD/KOC (pH 7.4): 11534.88
Polar Surface Area: 127 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 523.7±5.0 cm3

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