ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2S,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C43H53NO14

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

  • Molecular FormulaC43H53NO14
  • Average mass807.879 Da
  • Monoisotopic mass807.346619 Da
  • ChemSpider ID48062391

  • 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-Acetoxy-1,7,10-trihydroxy-13-{[(2S,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2S,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-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, (αS,βS)- [ACD/Index Name]
Benzoate de (2α,5β,7β,10β,13α)-4-acétoxy-1,7,10-trihydroxy-13-{[(2S,3S)-2-hydroxy-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-3-phénylpropanoyl]oxy}-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
133577-33-0 [RN]
2???-Epi Docetaxel

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 900.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 137.1±3.0 kJ/mol
    Flash Point: 498.4±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: 6.55
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 290.37
    ACD/KOC (pH 5.5): 2016.46
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 290.26
    ACD/KOC (pH 7.4): 2015.70
    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

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