ChemSpider 2D Image | (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-4-C-propyl-alpha-L-xylo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecan-11-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside | C40H76N2O12

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-4-C-propyl-α-L-xylo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecan-11-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranoside

  • Molecular FormulaC40H76N2O12
  • Average mass777.038 Da
  • Monoisotopic mass776.539856 Da
  • ChemSpider ID23152259

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-4-C-propyl-α-L-xylo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentad ecan-11-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranoside [ACD/IUPAC Name]
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-4-C-propyl-α-L-xylo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecan-11-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranoside
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2,6-Didesoxy-3-C-methyl-3-O-methyl-4-C-propyl-α-L-xylo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopenta decan-11-yl-3,4,6-tridesoxy-3-(dimethylamino)-β-D-xylo-hexopyranosid [German] [ACD/IUPAC Name]
1-Oxa-6-azacyclopentadecan-15-one, 13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-4-C-propyl-α-L-xylo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-11-[[3,4,6-trideoxy-3-(dimethyl amino)-β-D-xylo-hexopyranosyl]oxy]-, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)- [ACD/Index Name]
1-oxa-6-azacyclopentadecan-15-one, 13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-4-C-propyl-α-L-xylo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-
3,4,6-Tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranoside de (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2,6-didésoxy-3-C-méthyl-3-O-méthyl-4-C-propyl-α-L-xylo-hexopyranosyl)oxy]-2-éthyl-3,4,10-t rihydroxy-3,5,8,10,12,14-hexaméthyl-15-oxo-1-oxa-6-azacyclopentadécan-11-yle [French] [ACD/IUPAC Name]
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-propyloxan-2-yl]oxy}-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL300373/
Macrolide antibiotic analogue

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

Density: 1.2±0.1 g/cm3
Boiling Point: 831.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.5±6.0 kJ/mol
Flash Point: 456.8±34.3 °C
Index of Refraction: 1.533
Molar Refractivity: 206.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 5.26
Polar Surface Area: 189 Å2
Polarizability: 81.9±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 665.6±5.0 cm3

Click to predict properties on the Chemicalize site


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