ChemSpider 2D Image | (4R,5S,6S,7R,9R,13Z,16S)-6-{[4-O-(4-O-Butyryl-2,6-dideoxy-3-C-methylhexopyranosyl)-3,6-dideoxy-3-(dimethylamino)hexopyranosyl]oxy}-15-{[(6-deoxy-2,3-di-O-methylhexopyranosyl)oxy]methyl}-16-ethyl-5,9,1 3-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propanoate | C53H87NO19

(4R,5S,6S,7R,9R,13Z,16S)-6-{[4-O-(4-O-Butyryl-2,6-dideoxy-3-C-methylhexopyranosyl)-3,6-dideoxy-3-(dimethylamino)hexopyranosyl]oxy}-15-{[(6-deoxy-2,3-di-O-methylhexopyranosyl)oxy]methyl}-16-ethyl-5,9,1 3-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propanoate

  • Molecular FormulaC53H87NO19
  • Average mass1042.253 Da
  • Monoisotopic mass1041.587280 Da
  • ChemSpider ID78445218

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 21 defined stereocentres

More details:

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

(4R,5S,6S,7R,9R,13Z,16S)-6-{[4-O-(4-O-Butyryl-2,6-dideoxy-3-C-methylhexopyranosyl)-3,6-dideoxy-3-(dimethylamino)hexopyranosyl]oxy}-15-{[(6-deoxy-2,3-di-O-methylhexopyranosyl)oxy]methyl}-16-ethyl-5,9,1 3-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propanoate [ACD/IUPAC Name]
(4R,5S,6S,7R,9R,13Z,16S)-6-{[4-O-(4-O-Butyryl-2,6-didesoxy-3-C-methylhexopyranosyl)-3,6-didesoxy-3-(dimethylamino)hexopyranosyl]oxy}-15-{[(6-desoxy-2,3-di-O-methylhexopyranosyl)oxy]methyl}-16-ethyl-5, 9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl-propanoat [German] [ACD/IUPAC Name]
Oxacyclohexadeca-11,13-diene-7-acetaldehyde, 15-[[(6-deoxy-2,3-di-O-methylhexopyranosyl)oxy]methyl]-6-[[3,6-dideoxy-4-O-[2,6-dideoxy-3-C-methyl-4-O-(1-oxobutyl)hexopyranosyl]-3-(dimethylamino)hexopyra nosyl]oxy]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-4-(1-oxopropoxy)-, (4R,5S,6S,7R,9R,13Z,16S)- [ACD/Index Name]
Propanoate de (4R,5S,6S,7R,9R,13Z,16S)-6-{[4-O-(4-O-butyryl-2,6-didésoxy-3-C-méthylhexopyranosyl)-3,6-didésoxy-3-(diméthylamino)hexopyranosyl]oxy}-15-{[(6-désoxy-2,3-di-O-méthylhexopyranosyl)oxy]méthy l}-16-éthyl-5,9,13-triméthyl-2,10-dioxo-7-(2-oxoéthyl)oxacyclohexadéca-11,13-dién-4-yle [French] [ACD/IUPAC Name]
3-Propionyl-4-butyryltylosin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1008.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 166.7±6.0 kJ/mol
Flash Point: 563.6±34.3 °C
Index of Refraction: 1.535
Molar Refractivity: 266.9±0.4 cm3
#H bond acceptors: 20
#H bond donors: 3
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 17.31
ACD/KOC (pH 5.5): 83.35
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 588.29
ACD/KOC (pH 7.4): 2832.49
Polar Surface Area: 251 Å2
Polarizability: 105.8±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 857.6±5.0 cm3

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