ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2R)-2-hydroxy-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C38H44O12

(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2R)-2-hydroxy-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC38H44O12
  • Average mass692.749 Da
  • Monoisotopic mass692.283264 Da
  • ChemSpider ID23161866
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(2α,5β,7β,10β,13α)-4-(acetyloxy)-1,7,10-trihydroxy-13-{[(2R)-2-hydroxy-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2R)-2-hydroxy-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2R)-2-hydroxy-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, 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-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo- 7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR)- [ACD/Index Name]
benzenepropanoic acid, 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-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR)-
Benzoate de (2α,5β,7β,10β,13α)-4-acétoxy-1,7,10-trihydroxy-13-{[(2R)-2-hydroxy-3-phénylpropanoyl]oxy}-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R)-2-hydroxy-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
Taxol analogue

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

Density: 1.4±0.1 g/cm3
Boiling Point: 819.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.9±3.0 kJ/mol
Flash Point: 251.3±27.8 °C
Index of Refraction: 1.632
Molar Refractivity: 176.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.27
ACD/KOC (pH 5.5): 873.73
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.25
ACD/KOC (pH 7.4): 873.62
Polar Surface Area: 186 Å2
Polarizability: 70.0±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 494.9±5.0 cm3

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