ChemSpider 2D Image | (2alpha,3xi,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxy-3,11-cyclotaxan-2-yl benzoate | C47H51NO14

(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxy-3,11-cyclotaxan-2-yl benzoate

  • Molecular FormulaC47H51NO14
  • Average mass853.906 Da
  • Monoisotopic mass853.330933 Da
  • ChemSpider ID8163721
  • defined stereocentres - 11 of 13 defined stereocentres


More details:






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

(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxy-3,11-cyclotaxan-2-yl benzoate [ACD/IUPAC Name]
(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxy-3,11-cyclotaxan-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aS,3S,4S,6S,7S,8R,9aS,10S,11aR)-2a,8-bis(acetyloxy)-3-(benzoyloxy)dodecahydro-4,10-dihydroxy-7,9a,12,12-tetramethyl-9-oxo-3H-4,7a-methanocy clohept[3,3a]indeno[5,4-b]oxet-6-yl ester, (αR,βS)- [ACD/Index Name]
Benzoate de (2α,3ξ,5β,7β,10β,13α)-4,10-diacétoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phénylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-époxy-3,11-cyclotaxan-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 959.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.4±3.0 kJ/mol
Flash Point: 534.0±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 217.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3086.29
ACD/KOC (pH 5.5): 10947.99
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3086.18
ACD/KOC (pH 7.4): 10947.59
Polar Surface Area: 221 Å2
Polarizability: 86.3±0.5 10-24cm3
Surface Tension: 70.8±5.0 dyne/cm
Molar Volume: 599.5±5.0 cm3

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