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

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

  • Molecular FormulaC43H53NO14
  • Average mass807.879 Da
  • Monoisotopic mass807.346619 Da
  • ChemSpider ID27445398

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(2α,4ξ,5β,7β,10β,13α,20R)-20-Acetoxy-1,7,10-trihydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benz 
oate [ACD/IUPAC Name]
(2α,4ξ,5β,7β,10β,13α,20R)-20-Acetoxy-1,7,10-trihydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl-benz 
oat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, (1R,2aR,4S,4aS,6R,9S,11S,12S,12aR)-1-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-t rihydroxy-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,4ξ,5β,7β,10β,13α,20R)-20-acétoxy-1,7,10-trihydroxy-13-{[(2R,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]
BR-72918
Docetaxel [USAN] [Wiki]
MFCD00800737 [MDL number]
N-debenzoyl-N-tert-butoxycarbonyl-10-deacetyl taxol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 904.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.8±3.0 kJ/mol
Flash Point: 501.1±34.3 °C
Index of Refraction: 1.617
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: 5.82
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7382.51
ACD/KOC (pH 5.5): 20438.57
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7379.89
ACD/KOC (pH 7.4): 20431.32
Polar Surface Area: 224 Å2
Polarizability: 81.3±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 586.5±5.0 cm3

Click to predict properties on the Chemicalize site


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