ChemSpider 2D Image | [(2S,3S,4R,6S)-3-acetoxy-6-[(2R,3S,4R,5R,6R)-4-dimethylamino-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-2,4-dimethyl-tetrahydropyran-4-yl] 3-methylbutanoate | C53H87NO19

[(2S,3S,4R,6S)-3-acetoxy-6-[(2R,3S,4R,5R,6R)-4-dimethylamino-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-2,4-dimethyl-tetrahydropyran-4-yl] 3-methylbutanoate

  • Molecular FormulaC53H87NO19
  • Average mass1042.253 Da
  • Monoisotopic mass1041.587280 Da
  • ChemSpider ID8095312

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 20 of 21 defined stereocentres

More details:

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

[(2R,4E,6E,9R,11R,12S,13S,14R)-12-({4-O-[4-O-Acetyl-2,6-didesoxy-3-C-methyl-3-O-(3-methylbutanoyl)-α-L-ribo-hexopyranosyl]-3,6-didesoxy-3-(dimethylamino)-β-D-glucopyranosyl}oxy)-2-ethyl-14-hydr oxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl-6-desoxy-2,3-di-O-methyl-β-D-allopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-2,3-di-O-méthyl-β-D-allopyranoside de [(2R,4E,6E,9R,11R,12S,13S,14R)-12-({4-O-[4-O-acétyl-2,6-didésoxy-3-C-méthyl-3-O-(3-méthylbutanoyl)-α-L-ribo-hexopyranosyl]-3,6-didésoxy-3-(diméthy lamino)-β-D-glucopyranosyl}oxy)-2-éthyl-14-hydroxy-5,9,13-triméthyl-8,16-dioxo-11-(2-oxoéthyl)oxacyclohexadéca-4,6-dién-3-yl]méthyle [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: 1003.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 166.0±6.0 kJ/mol
Flash Point: 560.9±34.3 °C
Index of Refraction: 1.534
Molar Refractivity: 266.9±0.4 cm3
#H bond acceptors: 20
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 19.06
ACD/KOC (pH 5.5): 89.28
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 647.58
ACD/KOC (pH 7.4): 3034.00
Polar Surface Area: 251 Å2
Polarizability: 105.8±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 858.2±5.0 cm3

Click to predict properties on the Chemicalize site


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