ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl 3,4-dideoxy-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-L-threo-pentonate | C43H59NO16

(2α,5β,7β,10β,13α)-4,10-Diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl 3,4-dideoxy-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-L-threo-pentonate

  • Molecular FormulaC43H59NO16
  • Average mass845.926 Da
  • Monoisotopic mass845.383362 Da
  • ChemSpider ID23332733

  • 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)-4,10-Diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl 3,4-dideoxy-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-L-threo-pentonate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4,10-Diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl-3,4-didesoxy-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-L-threo-pentonat [German] [ACD/IUPAC Name]
3,4-Didésoxy-4,4-diméthyl-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-L-thréo-pentonate de (2α,5β,7β,10β,13α)-4,10-diacétoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-époxytax-11-én-1 
3-yle [French] [ACD/IUPAC Name]
L-threo-Pentonic acid, 3,4-dideoxy-3-[[(1,1-dimethylethoxy)carbonyl]amino]-4,4-dimethyl-, (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-dod ecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester [ACD/Index Name]
(2α,5β,7β,10β,13α)-4,10-bis(acetyloxy)-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl 3-[(tert-butoxycarbonyl)amino]-3,4-dideoxy-4,4-dimethyl-L-threo-pentonate
10-O-acetyl-5'-hydroxybutitaxel
L-threo-pentonic acid, 3,4-dideoxy-3-[[(1,1-dimethylethoxy)carbonyl]amino]-4,4-dimethyl-, (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-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 896.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.5±3.0 kJ/mol
Flash Point: 496.0±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 210.2±0.4 cm3
#H bond acceptors: 17
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.03
ACD/KOC (pH 5.5): 1357.34
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.01
ACD/KOC (pH 7.4): 1357.15
Polar Surface Area: 251 Å2
Polarizability: 83.3±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 626.8±5.0 cm3

Click to predict properties on the Chemicalize site


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