ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-4-Acetoxy-1-hydroxy-13-{[(2S,3R)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoa te | C45H57NO14

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

  • Molecular FormulaC45H57NO14
  • Average mass835.932 Da
  • Monoisotopic mass835.377930 Da
  • ChemSpider ID58781821

  • 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-hydroxy-13-{[(2S,3R)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoa 
te [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-1-hydroxy-13-{[(2S,3R)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoa 
t [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-11-h ydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αS,βR)- [ACD/Index Name]
Benzoate de (2α,5β,7β,10β,13α)-4-acétoxy-1-hydroxy-13-{[(2S,3R)-2-hydroxy-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-3-phénylpropanoyl]oxy}-7,10-diméthoxy-9-oxo-5,20-époxytax-11-én 
-2-yle [French] [ACD/IUPAC Name]
(2???S, 3???R)-Cabazitaxel
(2’s, 3’r)-cabazitaxel
(2’S,3’R)-Cabazitaxel
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetyloxy-1-hydroxy-15-[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
1714967-27-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 870.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 132.6±3.0 kJ/mol
    Flash Point: 480.4±34.3 °C
    Index of Refraction: 1.592
    Molar Refractivity: 214.9±0.4 cm3
    #H bond acceptors: 15
    #H bond donors: 3
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 3
    ACD/LogP: 7.55
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6492.05
    ACD/KOC (pH 5.5): 18642.06
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6490.40
    ACD/KOC (pH 7.4): 18637.32
    Polar Surface Area: 202 Å2
    Polarizability: 85.2±0.5 10-24cm3
    Surface Tension: 58.7±5.0 dyne/cm
    Molar Volume: 635.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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