ChemSpider 2D Image | (3aS,4R,7aR)-2,2-Dicyclopropyl-6-({3-[(2-hydroxyethyl)amino]-3-oxopropyl}carbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl 4-(3-{[(3R)-4,4-dimethyl-2-oxotetrahydro-3-furanyl]oxy}-3-oxo-1-propen-1-y l)benzoate | C35H42N2O11

(3aS,4R,7aR)-2,2-Dicyclopropyl-6-({3-[(2-hydroxyethyl)amino]-3-oxopropyl}carbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl 4-(3-{[(3R)-4,4-dimethyl-2-oxotetrahydro-3-furanyl]oxy}-3-oxo-1-propen-1-y l)benzoate

  • Molecular FormulaC35H42N2O11
  • Average mass666.715 Da
  • Monoisotopic mass666.278870 Da
  • ChemSpider ID5147472

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,4R,7aR)-2,2-Dicyclopropyl-6-({3-[(2-hydroxyethyl)amino]-3-oxopropyl}carbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl 4-(3-{[(3R)-4,4-dimethyl-2-oxotetrahydro-3-furanyl]oxy}-3-oxo-1-propen-1-y l)benzoate [ACD/IUPAC Name]
(3aS,4R,7aR)-2,2-Dicyclopropyl-6-({3-[(2-hydroxyethyl)amino]-3-oxopropyl}carbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl-4-(3-{[(3R)-4,4-dimethyl-2-oxotetrahydro-3-furanyl]oxy}-3-oxo-1-propen-1-y l)benzoat [German] [ACD/IUPAC Name]
4-(3-{[(3R)-4,4-Diméthyl-2-oxotétrahydro-3-furanyl]oxy}-3-oxo-1-propén-1-yl)benzoate de (3aS,4R,7aR)-2,2-dicyclopropyl-6-({3-[(2-hydroxyéthyl)amino]-3-oxopropyl}carbamoyl)-3a,4,5,7a-tétrahydro-1,3-ben zodioxol-4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-oxo-3-[[(3R)-tetrahydro-4,4-dimethyl-2-oxo-3-furanyl]oxy]-1-propen-1-yl]-, (3aS,4R,7aR)-2,2-dicyclopropyl-3a,4,5,7a-tetrahydro-6-[[[3-[(2-hydroxyethyl)amino]-3-oxopropyl]amino]carbo nyl]-1,3-benzodioxol-4-yl ester [ACD/Index Name]
SAD-E_001479

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

Density: 1.4±0.1 g/cm3
Boiling Point: 933.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.3±3.0 kJ/mol
Flash Point: 518.4±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 168.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.52
ACD/KOC (pH 5.5): 236.28
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.52
ACD/KOC (pH 7.4): 236.28
Polar Surface Area: 176 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 483.7±5.0 cm3

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