ChemSpider 2D Image | Ethyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-4-O-propionyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-10-hydroxy-5-methoxy-9,16-dime thyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-diene-4-carboxylate | C41H67NO15

Ethyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-4-O-propionyl-α-L-ribo-hexopyranosyl)-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-10-hydroxy-5-methoxy-9,16-dime thyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-diene-4-carboxylate

  • Molecular FormulaC41H67NO15
  • Average mass813.968 Da
  • Monoisotopic mass813.451050 Da
  • ChemSpider ID28491766

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[3,6-Didésoxy-4-O-(2,6-didésoxy-3-C-méthyl-4-O-propionyl-α-L-ribo-hexopyranosyl)-3-(diméthylamino)-β-D-glucopyranosyl]oxy}-10-hydroxy-5-méthoxy-9,16-diméthyl -2-oxo-7-(2-oxoéthyl)oxacyclohexadéca-11,13-diène-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-4-O-propionyl-α-L-ribo-hexopyranosyl)-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-10-hydroxy-5-methoxy-9,16-dime thyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-diene-4-carboxylate [ACD/IUPAC Name]
Ethyl-(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[3,6-didesoxy-4-O-(2,6-didesoxy-3-C-methyl-4-O-propionyl-α-L-ribo-hexopyranosyl)-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-10-hydroxy-5-methoxy-9,16-di methyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-carboxylat [German] [ACD/IUPAC Name]
Oxacyclohexadeca-11,13-diene-4-carboxylic acid, 6-[[3,6-dideoxy-4-O-[2,6-dideoxy-3-C-methyl-4-O-(1-oxopropyl)-α-L-ribo-hexopyranosyl]-3-(dimethylamino)-β-D-glucopyranosyl]oxy]-10-hydroxy-5-meth oxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-, ethyl ester, (4R,5S,6S,7R,9R,10R,11E,13E,16R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 874.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.3±6.0 kJ/mol
Flash Point: 482.4±34.3 °C
Index of Refraction: 1.536
Molar Refractivity: 208.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 15.89
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 58.46
ACD/KOC (pH 7.4): 542.00
Polar Surface Area: 206 Å2
Polarizability: 82.6±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 667.9±5.0 cm3

Click to predict properties on the Chemicalize site


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