ChemSpider 2D Image | 4-[1-(4-Hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-isopropyl-5-methylphenyl methyl 5-acetamido-6-[(1S,2R)-1-amino-2,3-dihydroxypropyl]-3,5-dideoxy-4-O-methyl-beta-L-thr eo-hex-2-ulopyranosidonate | C41H52N2O11

4-[1-(4-Hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-isopropyl-5-methylphenyl methyl 5-acetamido-6-[(1S,2R)-1-amino-2,3-dihydroxypropyl]-3,5-dideoxy-4-O-methyl-β-L-thr eo-hex-2-ulopyranosidonate

  • Molecular FormulaC41H52N2O11
  • Average mass748.858 Da
  • Monoisotopic mass748.357117 Da
  • ChemSpider ID7986452

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

1(3H)-Isobenzofuranone, 3-[4-[[(6ξ)-5-(acetylamino)-7-amino-3,5,7-trideoxy-1-methyl-4-O-methyl-β-L-altro-2-nonulopyranonosyl]oxy]-2-methyl-5-(1-methylethyl)phenyl]-3-[4-hydroxy-2-methyl-5-(1-methy lethyl)phenyl]- [ACD/Index Name]
4-[1-(4-Hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-isopropyl-5-methylphenyl methyl 5-acetamido-6-[(1S,2R)-1-amino-2,3-dihydroxypropyl]-3,5-dideoxy-4-O-methyl-β-L-thr eo-hex-2-ulopyranosidonate [ACD/IUPAC Name]
4-[1-(4-Hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-isopropyl-5-methylphenyl-methyl-5-acetamido-6-[(1S,2R)-1-amino-2,3-dihydroxypropyl]-3,5-didesoxy-4-O-methyl-β-L-th reo-hex-2-ulopyranosidonat [German] [ACD/IUPAC Name]
5-Acétamido-6-[(1S,2R)-1-amino-2,3-dihydroxypropyl]-3,5-didésoxy-4-O-méthyl-β-L-thréo-hex-2-ulopyranosidonate de 4-[1-(4-hydroxy-5-isopropyl-2-méthylphényl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-i sopropyl-5-méthylphényle et de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 922.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.5±3.0 kJ/mol
Flash Point: 511.7±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 199.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 1.44
ACD/KOC (pH 5.5): 6.80
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 42.45
ACD/KOC (pH 7.4): 200.54
Polar Surface Area: 196 Å2
Polarizability: 79.0±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 568.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement