ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-4-Acetoxy-2-(benzoyloxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl (betaR)-N-(tert-butoxycarbonyl)-beta-hydroxy-L-phenylalaninate | C43H53NO14

(2α,5β,7β,10β,13α)-4-Acetoxy-2-(benzoyloxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl (βR)-N-(tert-butoxycarbonyl)-β-hydroxy-L-phenylalaninate

  • Molecular FormulaC43H53NO14
  • Average mass807.879 Da
  • Monoisotopic mass807.346619 Da
  • ChemSpider ID10374486

  • 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)-2-(benzoyloxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl (βR)-N-(tert-butoxycarbonyl)-β-hydroxy-L-phenylalaninate
(2α,5β,7β,10β,13α)-4-Acetoxy-2-(benzoyloxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl (βR)-N-(tert-butoxycarbonyl)-β-hydroxy-L-phenylalaninate
(2α,5β,7β,10β,13α)-4-Acetoxy-2-(benzoyloxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl (βR)-β-hydroxy-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-2-(benzoyloxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl-(βR)-β-hydroxy-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninat [German] [ACD/IUPAC Name]
(βR)-β-Hydroxy-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-phénylalaninate de (2α,5β,7β,10β,13α)-4-acétoxy-2-(benzoyloxy)-1,7,10-trihydroxy-9-oxo-5,20-époxytax-11-én-13-yle [French] [ACD/IUPAC Name]
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-β-hydroxy-, (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, (βR)- [ACD/Index Name]
L-phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-β-hydroxy-, (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, (βR)-
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-3-phenylpropanoyl]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
Taxol analogue

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

Density: 1.4±0.1 g/cm3
Boiling Point: 903.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.6±3.0 kJ/mol
Flash Point: 500.1±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 205.2±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 452.75
ACD/KOC (pH 5.5): 2771.20
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 452.30
ACD/KOC (pH 7.4): 2768.44
Polar Surface Area: 224 Å2
Polarizability: 81.4±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 585.7±5.0 cm3

Click to predict properties on the Chemicalize site


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