ChemSpider 2D Image | PACLITAXEL-D5 | C47H46D5NO14

PACLITAXEL-D5

  • Molecular FormulaC47H46D5NO14
  • Average mass858.937 Da
  • Monoisotopic mass858.362366 Da
  • ChemSpider ID48060484

  • defined stereocentres - 11 of 11 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2α,5β,7β,10β,13α)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-phenyl-3-{[(2H5)phenylcarbonyl]amino}propanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-phenyl-3-{[(2H5)phenylcarbonyl]amino}propanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
1129540-33-5 [RN]
Benzenepropanoic acid, α-hydroxy-β-[(phenyl-d5-carbonyl)amino]-, (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-di 
hydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- [ACD/Index Name]
Benzoate de (2α,5β,7β,10β,13α)-4,10-diacétoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-phényl-3-{[(2H5)phénylcarbonyl]amino}propanoyl]oxy}-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
PACLITAXEL-D5
paclitaxel-d5 (benzoylamino)

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

    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): 3.89
    ACD/BCF (pH 5.5): 536.14
    ACD/KOC (pH 5.5): 3127.68
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 536.12
    ACD/KOC (pH 7.4): 3127.55
    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

    Click to predict properties on the Chemicalize site


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