ChemSpider 2D Image | (3aS,4R,7aR)-6-({(2S)-1-Hydroxy-5-[(2-methyl-2-propanyl)oxy]-5-oxo-2-pentanyl}carbamoyl)-2,2-diphenyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl 4-[3-(alpha-D-galactopyranosyloxy)-1-propen-1-yl]benzoat e | C45H53NO14

(3aS,4R,7aR)-6-({(2S)-1-Hydroxy-5-[(2-methyl-2-propanyl)oxy]-5-oxo-2-pentanyl}carbamoyl)-2,2-diphenyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl 4-[3-(α-D-galactopyranosyloxy)-1-propen-1-yl]benzoat e

  • Molecular FormulaC45H53NO14
  • Average mass831.901 Da
  • Monoisotopic mass831.346619 Da
  • ChemSpider ID5147261

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3aS,4R,7aR)-6-({(2S)-1-Hydroxy-5-[(2-methyl-2-propanyl)oxy]-5-oxo-2-pentanyl}carbamoyl)-2,2-diphenyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl 4-[3-(α-D-galactopyranosyloxy)-1-propen-1-yl]benzoat e [ACD/IUPAC Name]
(3aS,4R,7aR)-6-({(2S)-1-Hydroxy-5-[(2-methyl-2-propanyl)oxy]-5-oxo-2-pentanyl}carbamoyl)-2,2-diphenyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl-4-[3-(α-D-galactopyranosyloxy)-1-propen-1-yl]benzoat [German] [ACD/IUPAC Name]
4-[3-(α-D-Galactopyranosyloxy)-1-propén-1-yl]benzoate de (3aS,4R,7aR)-6-({(2S)-1-hydroxy-5-[(2-méthyl-2-propanyl)oxy]-5-oxo-2-pentanyl}carbamoyl)-2,2-diphényl-3a,4,5,7a-tétrahydro-1,3-benzodioxol- 4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-(α-D-galactopyranosyloxy)-1-propen-1-yl]-, (3aS,4R,7aR)-6-[[[(1S)-4-(1,1-dimethylethoxy)-1-(hydroxymethyl)-4-oxobutyl]amino]carbonyl]-3a,4,5,7a-tetrahydro-2,2-diphenyl-1,3-benzo dioxol-4-yl ester [ACD/Index Name]
SAD-E_001268

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1012.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.9±3.0 kJ/mol
Flash Point: 566.2±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 216.6±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 318.58
ACD/KOC (pH 5.5): 2154.80
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 318.58
ACD/KOC (pH 7.4): 2154.79
Polar Surface Area: 220 Å2
Polarizability: 85.9±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 600.3±5.0 cm3

Click to predict properties on the Chemicalize site


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