ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-4-Acetoxy-1,7,10-trihydroxy-9-oxo-13-{[(2E)-3-phenyl-2-propenoyl]oxy}-5,20-epoxytax-11-en-2-yl benzoate | C38H42O11

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

  • Molecular FormulaC38H42O11
  • Average mass674.734 Da
  • Monoisotopic mass674.272705 Da
  • ChemSpider ID23161993

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 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-9-oxo-13-{[(2E)-3-phenylprop-2-enoyl]oxy}-5,20-epoxytax-11-en-2-yl benzoate
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10-trihydroxy-9-oxo-13-{[(2E)-3-phenyl-2-propenoyl]oxy}-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10-trihydroxy-9-oxo-13-{[(2E)-3-phenyl-2-propenoyl]oxy}-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (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-metha no-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (2E)- [ACD/Index Name]
2-propenoic acid, 3-phenyl-, (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, (2E)-
Benzoate de (2α,5β,7β,10β,13α)-4-acétoxy-1,7,10-trihydroxy-9-oxo-13-{[(2E)-3-phényl-2-propenoyl]oxy}-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-15-[2-phenyl-(E)-1-ethenylcarbonyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL302350/
Taxol analogue

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

Density: 1.4±0.1 g/cm3
Boiling Point: 802.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 247.0±27.8 °C
Index of Refraction: 1.632
Molar Refractivity: 175.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.83
ACD/KOC (pH 5.5): 1732.17
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.80
ACD/KOC (pH 7.4): 1731.95
Polar Surface Area: 166 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 490.5±5.0 cm3

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