ChemSpider 2D Image | (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6-trideoxy-3-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)propyl](methyl)amino}-beta-D- | C52H88FN5O15S

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6-trideoxy-3-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)propyl](methyl)amino}-β-D-

  • Molecular FormulaC52H88FN5O15S
  • Average mass1074.343 Da
  • Monoisotopic mass1073.598145 Da
  • ChemSpider ID35035880

  • defined stereocentres - 20 of 20 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)-2-Ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6-trideoxy-3-{[3-(1-{(1R,2S)-3-fluoro-1-hydroxy-1-[4-(methylsulfonyl)phenyl]-2-propanyl}-1H- ;1,2,3-triazol-4-yl)propyl](methyl)amino}-β-D-xylo-hexopyranosyl)oxy]-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranoside [ACD/IUPAC Name]
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6-trideoxy-3-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)propyl](methyl)amino}-β-D-
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-Ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6-tridesoxy-3-{[3-(1-{(1R,2S)-3-fluor-1-hydroxy-1-[4-(methylsulfonyl)phenyl]-2-propanyl}-1H- ;1,2,3-triazol-4-yl)propyl](methyl)amino}-β-D-xylo-hexopyranosyl)oxy]-1-oxa-6-azacyclopentadecan-13-yl-2,6-didesoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosid [German] [ACD/IUPAC Name]
1-Oxa-6-azacyclopentadecan-15-one, 13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-[[3-[1-[(1S,2R)-1 -(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]-1H-1,2,3-triazol-4-yl]propyl]methylamino]-β-D-xylo-hexopyranosyl]oxy]-, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)- [ACD/Index Name]
2,6-Didésoxy-3-C-méthyl-3-O-méthyl-α-L-ribo-hexopyranoside de (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-éthyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptaméthyl-15-oxo-11-[(3,4,6-tridésoxy-3-{[3-(1-{(1R, 2S)-3-fluoro-1-hydroxy-1-[4-(méthylsulfonyl)phényl]-2-propanyl}-1H-1,2,3-triazol-4-yl)propyl](méthyl)amino}-β-D-xylo-hexopyranosyl)oxy]-1-oxa-6-azacyclopentadécan-13-yle [French] [ACD/IUPAC Name]
(2r,3s,4r,5r,8r,10r,11r,12s,13s,14r)-2-Ethyl-3,4,10-Trihydroxy-3,5,6,8,10,12,14-Heptamethyl-15-Oxo-11-[(3,4,6-Trideoxy-3-{[3-(1-{(1s,2r)-1-(Fluoromethyl)-2-Hydroxy-2-[4-(Methylsulfonyl)phenyl]ethyl}-1h-1,2,3-Triazol-4-Yl)propyl](Methyl)amino}-β-D-Xylo-Hexopyranosyl)oxy]-1-Oxa-6-Azacyclopentadecan-13-Yl 2,6-Dideoxy-3-C-Methyl-3-O-Methyl-α-L-Ribo-Hexopyranoside
EMK

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1084.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 166.7±3.0 kJ/mol
Flash Point: 609.9±37.1 °C
Index of Refraction: 1.580
Molar Refractivity: 270.4±0.5 cm3
#H bond acceptors: 20
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 3.47
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 21.55
Polar Surface Area: 274 Å2
Polarizability: 107.2±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 812.1±7.0 cm3

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