ChemSpider 2D Image | (2alpha,3xi,5beta,7beta,10beta,13alpha)-10-Acetoxy-13-{[(2R,3R)-3-(2-furyl)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-1,7-dihydroxy-4-methoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C42H53NO15

(2α,3ξ,5β,7β,10β,13α)-10-Acetoxy-13-{[(2R,3R)-3-(2-furyl)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-1,7-dihydroxy-4-methoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC42H53NO15
  • Average mass811.868 Da
  • Monoisotopic mass811.341492 Da
  • ChemSpider ID8231770

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2α,3ξ,5β,7β,10β,13α)-10-Acetoxy-13-{[(2R,3R)-3-(2-furyl)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-1,7-dihydroxy-4-methoxy-9-oxo-5,20-epoxytax-11-en-2-yl 
 benzoate [ACD/IUPAC Name]
(2α,3ξ,5β,7β,10β,13α)-10-Acetoxy-13-{[(2R,3R)-3-(2-furyl)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-1,7-dihydroxy-4-methoxy-9-oxo-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,12bS)-6-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydr oxy-12b-methoxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βR)- [ACD/Index Name]
Benzoate de (2α,3ξ,5β,7β,10β,13α)-10-acétoxy-13-{[(2R,3R)-3-(2-furyl)-2-hydroxy-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)propanoyl]oxy}-1,7-dihydroxy-4-méthoxy-9-oxo-5,20-époxyta 
x-11-én-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 870.6±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: 480.3±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 202.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 422.95
ACD/KOC (pH 5.5): 2639.37
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 422.78
ACD/KOC (pH 7.4): 2638.30
Polar Surface Area: 227 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 593.1±5.0 cm3

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