ChemSpider 2D Image | Milataxel | C44H55NO16

Milataxel

  • Molecular FormulaC44H55NO16
  • Average mass853.905 Da
  • Monoisotopic mass853.352112 Da
  • ChemSpider ID5293786
  • 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-13-{[(2R,3R)-3-(2-furyl)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-1,10-dihydroxy-9-oxo-7-(propionyloxy)-5,20-epoxytax-11-en-2 
-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-13-{[(2R,3R)-3-(2-furyl)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-1,10-dihydroxy-9-oxo-7-(propionyloxy)-5,20-epoxytax-11-en-2 
-yl-benzoat [German] [ACD/IUPAC Name]
2-Furanpropanoic 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-4a,8,13,13-tetramethyl-5-oxo-4-(1-oxopropoxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βR)- [ACD/Index Name]
352425-37-7 [RN]
8456
Benzoate de (2α,5β,7β,10β,13α)-4-acétoxy-13-{[(2R,3R)-3-(2-furyl)-2-hydroxy-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-1,10-dihydroxy-9-oxo-7-(propionyloxy)-5,20-épox 
ytax-11-én-2-yle [French] [ACD/IUPAC Name]
J41Q4S20GS
Milataxel [Wiki]
393101-41-2 [RN]
UNII:J41Q4S20GS
More...

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

MAC-321 [DBID]
TL-00139 [DBID]
TL-139 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 892.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.9±3.0 kJ/mol
Flash Point: 493.6±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 211.9±0.4 cm3
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 883.25
ACD/KOC (pH 5.5): 4471.01
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 882.75
ACD/KOC (pH 7.4): 4468.47
Polar Surface Area: 244 Å2
Polarizability: 84.0±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 621.7±5.0 cm3

Click to predict properties on the Chemicalize site





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