ChemSpider 2D Image | Methyl (2alpha,3xi,5beta,7beta,10beta,13alpha)-10-acetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-ene-4-carboxylate | C47H51NO14

Methyl (2α,3ξ,5β,7β,10β,13α)-10-acetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-ene-4-carboxylate

  • Molecular FormulaC47H51NO14
  • Average mass853.906 Da
  • Monoisotopic mass853.330933 Da
  • ChemSpider ID8459799
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






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

(2α,3ξ,5β,7β,10β,13α)-10-Acétoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phénylpropanoyl]oxy}-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-époxytax-11-ène-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-12b(4H)-carboxylic acid, 6-(acetyloxy)-9-[[(2R,3S)-3-(benzoylamino)-2-hydroxy-1-oxo-3-phenylpropyl]oxy]-12-(benzoyloxy)-2a,3,4a,5,6,9,10,11,12,12a-decahy dro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-, methyl ester, (2aR,4S,4aS,6R,9S,11S,12S,12bS)- [ACD/Index Name]
Methyl (2α,3ξ,5β,7β,10β,13α)-10-acetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-ene-4-carboxylate [ACD/IUPAC Name]
Methyl-(2α,3ξ,5β,7β,10β,13α)-10-acetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-4-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 957.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.0±3.0 kJ/mol
Flash Point: 532.6±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 219.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 527.32
ACD/KOC (pH 5.5): 3090.73
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 527.29
ACD/KOC (pH 7.4): 3090.61
Polar Surface Area: 221 Å2
Polarizability: 86.9±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 610.6±5.0 cm3

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