ChemSpider 2D Image | (3R,4S,5R,6R)-6-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl 5-methyl-1H-pyrrole-2-carboxylate (non-preferred name) | C29H39N3O8

(3R,4S,5R,6R)-6-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl 5-methyl-1H-pyrrole-2-carboxylate (non-preferred name)

  • Molecular FormulaC29H39N3O8
  • Average mass557.635 Da
  • Monoisotopic mass557.273743 Da
  • ChemSpider ID23130986

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,4S,5R,6R)-6-[(4-{[2-(Dimethylamino)ethyl](methyl)amino}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl 5-methyl-1H-pyrrole-2-carboxylate (non-preferre d name) [ACD/IUPAC Name]
(3R,4S,5R,6R)-6-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl 5-methyl-1H-pyrrole-2-carboxylate (non-preferred name)
(3R,4S,5R,6R)-6-[(4-{[2-(Dimethylamino)ethyl](methyl)amino}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl-5-methyl-1H-pyrrol-2-carboxylat (non-preferred name) [German] [ACD/IUPAC Name]
5-Méthyl-1H-pyrrole-2-carboxylate de (3R,4S,5R,6R)-6-[(4-{[2-(diméthylamino)éthyl](méthyl)amino}-8-méthyl-2-oxo-2H-chromén-7-yl)oxy]-5-hydroxy-3-méthoxy-2,2-diméthyltétrahydro-2H-pyran-4-yle (non-pref erred name) [French] [ACD/IUPAC Name]
5-Methyl-1H-pyrrole-2-carboxylic acid 6-{4-[(2-dimethylamino-ethyl)-methyl-amino]-8-methyl-2-oxo-2H-chromen-7-yloxy}-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL287166/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 716.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 387.3±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 147.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.33
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 3.84
ACD/KOC (pH 7.4): 24.17
Polar Surface Area: 123 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 428.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement