ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-4-(acetyloxy)-13-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy}-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C44H55NO14

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

  • Molecular FormulaC44H55NO14
  • Average mass821.906 Da
  • Monoisotopic mass821.362244 Da
  • ChemSpider ID23236875

  • 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-3-(4-methylphenyl)propanoyl]oxy}-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2R,3S)-2-hydroxy-3-(4-methylphenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl ben 
zoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2R,3S)-2-hydroxy-3-(4-methylphenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl-ben 
zoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-4-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-dodecah ydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- [ACD/Index Name]
benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-4-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-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
Benzoate de (2α,5β,7β,10β,13α)-4-acétoxy-1,7,10-trihydroxy-13-{[(2R,3S)-2-hydroxy-3-(4-méthylphényl)-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-9-oxo-5,20-époxytax-11 
-én-2-yle [French] [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
docetaxel analog

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

Density: 1.4±0.1 g/cm3
Boiling Point: 908.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.4±3.0 kJ/mol
Flash Point: 503.4±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 209.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 546.78
ACD/KOC (pH 5.5): 3171.95
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 546.59
ACD/KOC (pH 7.4): 3170.89
Polar Surface Area: 224 Å2
Polarizability: 83.2±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 601.2±5.0 cm3

Click to predict properties on the Chemicalize site


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