ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoyl}oxy)-1,7-dihydroxy-10-[(methoxycarbonyl)oxy]-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C43H59NO16

(2α,5β,7β,10β,13α)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoyl}oxy)-1,7-dihydroxy-10-[(methoxycarbonyl)oxy]-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC43H59NO16
  • Average mass845.926 Da
  • Monoisotopic mass845.383362 Da
  • ChemSpider ID8780930

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2α,5β,7β,10β,13α)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoyl}oxy)-1,7-dihydroxy-10-[(methoxycarbonyl)oxy]-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-5-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-10-[(methoxycarbonyl)oxy]-9-oxo-5,20-epoxytax-11- 
en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-5-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-10-[(methoxycarbonyl)oxy]-9-oxo-5,20-epoxytax-11- 
en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (2α,5β,7β,10β,13α)-4-acétoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-5-méthyl-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-10-[(méthoxycarbonyl)oxy]-9-oxo-5,20- 
époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
Hexanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-5-methyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihyd roxy-6-[(methoxycarbonyl)oxy]-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (2R,3S)- [ACD/Index Name]
hexanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-5-methyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-6-[(methoxycarbonyl)oxy]-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (2R,3S)-
3'-Dephenyl-10-(methoxycarbonyl)-3'-(2-methyl-2-propyl)docetaxel

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

Density: 1.3±0.1 g/cm3
Boiling Point: 899.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.0±3.0 kJ/mol
Flash Point: 497.9±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 210.4±0.4 cm3
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 496.08
ACD/KOC (pH 5.5): 2958.57
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 496.04
ACD/KOC (pH 7.4): 2958.29
Polar Surface Area: 240 Å2
Polarizability: 83.4±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 635.8±5.0 cm3

Click to predict properties on the Chemicalize site


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