ChemSpider 2D Image | N-(2-{[5-(5-Chloro-2-thienyl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-isopropyl-4-piperidinecarboxamide | C40H50ClN3O14S

N-(2-{[5-(5-Chloro-2-thienyl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]propoxy}phenyl)-1-isopropyl-4-piperidinecarboxamide

  • Molecular FormulaC40H50ClN3O14S
  • Average mass864.355 Da
  • Monoisotopic mass863.270203 Da
  • ChemSpider ID35034888

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-Piperidinecarboxamide, N-[2-[[5-(5-chloro-2-thienyl)-3-isoxazolyl]methoxy]-6-[3-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]propoxy]phenyl]-1-(1-methylethyl)- [ACD/Index Name]
N-(2-{[5-(5-Chlor-2-thienyl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]propoxy}phenyl)-1-isopropyl-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(2-{[5-(5-Chloro-2-thienyl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]propoxy}phenyl)-1-isopropyl-4-piperidinecarboxamide [ACD/IUPAC Name]
N-(2-{[5-(5-Chloro-2-thiényl)-1,2-oxazol-3-yl]méthoxy}-6-{3-[(2,3,4,6-tétra-O-acétyl-β-D-glucopyranosyl)oxy]propoxy}phényl)-1-isopropyl-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-(2-{[5-(5-Chlorothiophen-2-Yl)-1,2-Oxazol-3-Yl]methoxy}-6-{3-[(2,3,4,6-Tetra-O-Acetyl-β-D-Glucopyranosyl)oxy]propoxy}phenyl)-1-(Propan-2-Yl)piperidine-4-Carboxamide
2OJ
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3343300/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 863.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 125.5±3.0 kJ/mol
Flash Point: 476.0±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 212.2±0.4 cm3
#H bond acceptors: 17
#H bond donors: 1
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 5.37
ACD/KOC (pH 5.5): 15.81
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 55.96
ACD/KOC (pH 7.4): 164.80
Polar Surface Area: 229 Å2
Polarizability: 84.1±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 631.9±5.0 cm3

Click to predict properties on the Chemicalize site


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