ChemSpider 2D Image | (2alpha,5beta,10beta,13alpha)-4,10-Diacetoxy-1-hydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxy-7,19-cyclotax-11-en-2-yl benzoate | C45H53NO14

(2α,5β,10β,13α)-4,10-Diacetoxy-1-hydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxy-7,19-cyclotax-11-en-2-yl benzoate

  • Molecular FormulaC45H53NO14
  • Average mass831.901 Da
  • Monoisotopic mass831.346619 Da
  • ChemSpider ID8008335

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2α,5β,10β,13α)-4,10-Diacetoxy-1-hydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxy-7,19-cyclotax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,10β,13α)-4,10-Diacetoxy-1-hydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxy-7,19-cyclotax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, (1S,2S,4S,7R,8aR,10aR,12aS,12bR)-7,12a-bis(acetyloxy)-1-(benzoyloxy)-1,3,4,7,8,9,9a,10,10a,12,12a,12b-dodecahydro-2-hy droxy-5,13,13-trimethyl-8-oxo-2,6-methano-2H-cyclodeca[3,4]cyclopropa[4,5]benz[1,2-b]oxet-4-yl ester, (αR,βS)- [ACD/Index Name]
Benzoate de (2α,5β,10β,13α)-4,10-diacétoxy-1-hydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-3-phénylpropanoyl]oxy}-9-oxo-5,20-époxy-7,19-cyclotax-11-én-2-yl ; e [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 889.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.4±3.0 kJ/mol
Flash Point: 491.7±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 211.2±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 19026.27
ACD/KOC (pH 5.5): 40248.28
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 19021.42
ACD/KOC (pH 7.4): 40238.03
Polar Surface Area: 210 Å2
Polarizability: 83.7±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 607.1±5.0 cm3

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