ChemSpider 2D Image | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-Ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-glycero-hexopyranosyl]oxy}-4,16-d ioxa-14-azabicyclo[11.3.1]heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-erythro-hexopyranoside | C42H78N2O14

(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-Ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-glycero-hexopyranosyl]oxy}-4,16-d ioxa-14-azabicyclo[11.3.1]heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-erythro-hexopyranoside

  • Molecular FormulaC42H78N2O14
  • Average mass835.074 Da
  • Monoisotopic mass834.545288 Da
  • ChemSpider ID25082777

  • defined stereocentres - 17 of 20 defined stereocentres

More details:

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

(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-Ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-glycero-hexopyranosyl]oxy}-4,16-d ioxa-14-azabicyclo[11.3.1]heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-erythro-hexopyranoside [ACD/IUPAC Name]
(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-Ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-tridesoxy-3-(dimethylamino)-β-D-glycero-hexopyranosyl]oxy}-4,16- dioxa-14-azabicyclo[11.3.1]heptadec-7-yl-2,6-didesoxy-3-C-methyl-3-O-methyl-α-L-erythro-hexopyranosid [German] [ACD/IUPAC Name]
2,6-Didésoxy-3-C-méthyl-3-O-méthyl-α-L-érythro-hexopyranoside de (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-éthyl-2,10-dihydroxy-15-[(2-méthoxyéthoxy)méthyl]-2,6,8,10,12,17-hexaméthyl-5-oxo-9-{[3,4, 6-tridésoxy-3-(diméthylamino)-β-D-glycéro-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadéc-7-yle [French] [ACD/IUPAC Name]
4,16-Dioxa-14-azabicyclo[11.3.1]heptadecan-5-one, 7-[(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-erythro-hexopyranosyl)oxy]-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl -9-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-glycero-hexopyranosyl]oxy]-, (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)- [ACD/Index Name]
(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-(((2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3-ethyl-2,10-dihydroxy-7-(((2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro
(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-(((2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3-ethyl-2,10-dihydroxy-7-(((2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-15-((2-methoxyethoxy)methyl)-2,6,8,; 10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 871.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.0±6.0 kJ/mol
Flash Point: 481.0±34.3 °C
Index of Refraction: 1.533
Molar Refractivity: 217.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 2.84
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 10.83
ACD/KOC (pH 7.4): 109.79
Polar Surface Area: 196 Å2
Polarizability: 86.2±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 700.6±5.0 cm3

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