ChemSpider 2D Image | (1R,2R,3R,6R,7S,8R,9S,10S,12S,13R,15S,17S)-3-Ethyl-2,12-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-4,16-dioxa-14-azab icyclo[11.3.1]heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methylhexopyranoside | C42H78N2O14

(1R,2R,3R,6R,7S,8R,9S,10S,12S,13R,15S,17S)-3-Ethyl-2,12-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-4,16-dioxa-14-azab icyclo[11.3.1]heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methylhexopyranoside

  • Molecular FormulaC42H78N2O14
  • Average mass835.074 Da
  • Monoisotopic mass834.545288 Da
  • ChemSpider ID4925627

  • defined stereocentres - 12 of 20 defined stereocentres

More details:

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

(1R,2R,3R,6R,7S,8R,9S,10S,12S,13R,15S,17S)-3-Ethyl-2,12-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-4,16-dioxa-14-azab icyclo[11.3.1]heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methylhexopyranoside [ACD/IUPAC Name]
(1R,2R,3R,6R,7S,8R,9S,10S,12S,13R,15S,17S)-3-Ethyl-2,12-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-tridesoxy-3-(dimethylamino)hexopyranosyl]oxy}-4,16-dioxa-14-aza bicyclo[11.3.1]heptadec-7-yl-2,6-didesoxy-3-C-methyl-3-O-methylhexopyranosid [German] [ACD/IUPAC Name]
2,6-Didésoxy-3-C-méthyl-3-O-méthylhexopyranoside de (1R,2R,3R,6R,7S,8R,9S,10S,12S,13R,15S,17S)-3-éthyl-2,12-dihydroxy-15-[(2-méthoxyéthoxy)méthyl]-2,6,8,10,12,17-hexaméthyl-5-oxo-9-{[3,4,6-tridésoxy-3 -(diméthylamino)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-methylhexopyranosyl)oxy]-3-ethyl-2,12-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-9-[[3,4,6-trideo xy-3-(dimethylamino)hexopyranosyl]oxy]-, (1R,2R,3R,6R,7S,8R,9S,10S,12S,13R,15S,17S)- [ACD/Index Name]

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

Prestwick_923 [DBID]

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

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: 2.73
ACD/LogD (pH 5.5): -0.58
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): 11.18
ACD/KOC (pH 7.4): 117.18
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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