ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-4,10-bis(acetyloxy)-13-{[(2R,3R)-3-[(tert-butoxycarbonyl)amino]-3-(furan-2-yl)-2-hydroxy-2-methylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C44H55NO16

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

  • Molecular FormulaC44H55NO16
  • Average mass853.905 Da
  • Monoisotopic mass853.352112 Da
  • ChemSpider ID9643392

  • 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)-4,10-bis(acetyloxy)-13-{[(2R,3R)-3-[(tert-butoxycarbonyl)amino]-3-(furan-2-yl)-2-hydroxy-2-methylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
(2α,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3R)-3-(2-furyl)-2-hydroxy-2-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl 
benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3R)-3-(2-furyl)-2-hydroxy-2-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl- 
benzoat [German] [ACD/IUPAC Name]
2-Furanpropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-α-methyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12
 b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βR)- [ACD/Index Name]
2-furanpropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-α-methyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βR)-
Benzoate de (2α,5β,7β,10β,13α)-4,10-diacétoxy-13-{[(2R,3R)-3-(2-furyl)-2-hydroxy-2-méthyl-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-époxytax 
-11-én-2-yle [French] [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(furan-2-yl)-2-hydroxy-2-methylpropanoyl]oxy}-1,9-dihydroxy-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: 890.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.6±3.0 kJ/mol
Flash Point: 492.3±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 212.0±0.4 cm3
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 736.58
ACD/KOC (pH 5.5): 3926.04
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 736.40
ACD/KOC (pH 7.4): 3925.09
Polar Surface Area: 244 Å2
Polarizability: 84.0±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 621.5±5.0 cm3

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