ChemSpider 2D Image | 7-METHYL DOCETAXEL | C44H55NO14

7-METHYL DOCETAXEL

  • Molecular FormulaC44H55NO14
  • Average mass821.906 Da
  • Monoisotopic mass821.362244 Da
  • ChemSpider ID48063332

  • 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-1,10-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-7-methoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoa 
te [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-1,10-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-7-methoxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoa 
t [German] [ACD/IUPAC Name]
1420767-25-4 [RN]
7-METHYL DOCETAXEL
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-6,11 -dihydroxy-4-methoxy-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-acétoxy-1,10-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-3-phénylpropanoyl]oxy}-7-méthoxy-9-oxo-5,20-époxytax-11-én 
-2-yle [French] [ACD/IUPAC Name]

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

FX7R2617C2 [DBID]
UNII:FX7R2617C2 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 884.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.7±3.0 kJ/mol
Flash Point: 489.0±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 210.1±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 7.17
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1518.23
ACD/KOC (pH 5.5): 6588.69
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1517.65
ACD/KOC (pH 7.4): 6586.16
Polar Surface Area: 213 Å2
Polarizability: 83.3±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 610.4±5.0 cm3

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