ChemSpider 2D Image | (3aS,4R,7aR)-6-({(2R,3S)-3-Hydroxy-1-[(2-hydroxyethyl)amino]-1-oxo-2-butanyl}carbamoyl)-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl 4-[3-(dimethylamino)-3-oxo-1-propen-1-yl]benzoate | C36H53N3O9

(3aS,4R,7aR)-6-({(2R,3S)-3-Hydroxy-1-[(2-hydroxyethyl)amino]-1-oxo-2-butanyl}carbamoyl)-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl 4-[3-(dimethylamino)-3-oxo-1-propen-1-yl]benzoate

  • Molecular FormulaC36H53N3O9
  • Average mass671.821 Da
  • Monoisotopic mass671.378174 Da
  • ChemSpider ID5146156

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aS,4R,7aR)-6-({(2R,3S)-3-Hydroxy-1-[(2-hydroxyethyl)amino]-1-oxo-2-butanyl}carbamoyl)-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl 4-[3-(dimethylamino)-3-oxo-1-propen-1-yl]benzoate [ACD/IUPAC Name]
(3aS,4R,7aR)-6-({(2R,3S)-3-Hydroxy-1-[(2-hydroxyethyl)amino]-1-oxo-2-butanyl}carbamoyl)-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl-4-[3-(dimethylamino)-3-oxo-1-propen-1-yl]benzoat [German] [ACD/IUPAC Name]
4-[3-(Diméthylamino)-3-oxo-1-propén-1-yl]benzoate de (3aS,4R,7aR)-6-({(2R,3S)-3-hydroxy-1-[(2-hydroxyéthyl)amino]-1-oxo-2-butanyl}carbamoyl)-2,2-dipentyl-3a,4,5,7a-tétrahydro-1,3-benzodioxol-4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-(dimethylamino)-3-oxo-1-propen-1-yl]-, (3aS,4R,7aR)-3a,4,5,7a-tetrahydro-6-[[[(1R,2S)-2-hydroxy-1-[[(2-hydroxyethyl)amino]carbonyl]propyl]amino]carbonyl]-2,2-dipentyl-1,3-benzodioxo l-4-yl ester [ACD/Index Name]
SAD-E_000159

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

Density: 1.2±0.1 g/cm3
Boiling Point: 911.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.9±3.0 kJ/mol
Flash Point: 505.3±34.3 °C
Index of Refraction: 1.572
Molar Refractivity: 181.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 740.52
ACD/KOC (pH 5.5): 3941.09
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 740.52
ACD/KOC (pH 7.4): 3941.07
Polar Surface Area: 164 Å2
Polarizability: 71.8±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 549.9±5.0 cm3

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