ChemSpider 2D Image | (2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)-13-({2,6-Dideoxy-4-C-[(dimethylamino)methyl]-3-C-methyl-3-O-methyl-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 | C40H77N3O12

(2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)-13-({2,6-Dideoxy-4-C-[(dimethylamino)methyl]-3-C-methyl-3-O-methyl-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 FormulaC40H77N3O12
  • Average mass792.052 Da
  • Monoisotopic mass791.550720 Da
  • ChemSpider ID8138019

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)-13-({2,6-Dideoxy-4-C-[(dimethylamino)methyl]-3-C-methyl-3-O-methyl-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 [ACD/IUPAC Name]
(2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)-13-({2,6-Didesoxy-4-C-[(dimethylamino)methyl]-3-C-methyl-3-O-methyl-α-L-xylo-hexopyranosyl}oxy)-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-ox a-6-azacyclopentadecan-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-4-C-[(dimethylamino)methyl]-3-C-methyl-3-O-methyl-α-L-xylo-hexopyranosyl]oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-11-[[3,4,6-tri deoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)- [ACD/Index Name]
3,4,6-Tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranoside de (2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)-13-({2,6-didésoxy-4-C-[(diméthylamino)méthyl]-3-C-méthyl-3-O-méthyl-α-L-xylo-hexopyranosyl}oxy) -2-éthyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexaméthyl-15-oxo-1-oxa-6-azacyclopentadécan-11-yle [French] [ACD/IUPAC 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: 837.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.5±6.0 kJ/mol
Flash Point: 460.4±34.3 °C
Index of Refraction: 1.539
Molar Refractivity: 210.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 3.50
ACD/LogD (pH 5.5): -1.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 83.5±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 671.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement