ChemSpider 2D Image | 4,12-Diacetoxy-15-{[3-(benzoylamino)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-1,8,9,17,17-pentahydroxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.0~3,10~.0~4,7~]heptadec-13-en-2-yl benzoate | C45H47NO18

4,12-Diacetoxy-15-{[3-(benzoylamino)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-1,8,9,17,17-pentahydroxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate

  • Molecular FormulaC45H47NO18
  • Average mass889.851 Da
  • Monoisotopic mass889.279297 Da
  • ChemSpider ID35031790

More details:

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

4,12-Diacetoxy-15-{[3-(benzoylamino)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-1,8,9,17,17-pentahydroxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate [ACD/IUPAC Name]
4,12-Diacetoxy-15-{[3-(benzoylamino)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-1,8,9,17,17-pentahydroxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(benzoylamino)-α,4-dihydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-3,4,11,13,13-pentahydroxy-4a,8-dimethyl-5-oxo-7,11-meth ano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester [ACD/Index Name]
Benzoate de 4,12-diacétoxy-15-{[3-(benzoylamino)-2-hydroxy-3-(4-hydroxyphényl)propanoyl]oxy}-1,8,9,17,17-pentahydroxy-10,14-diméthyl-11-oxo-6-oxatétracyclo[11.3.1.03,10.04,7]heptadéc-13-én-2-yle [French] [ACD/IUPAC Name]
4,12-bis(acetyloxy)-1,8,9,17,17-pentahydroxy-15-{[2-hydroxy-3-(4-hydroxyphenyl)-3-(phenylformamido)propanoyl]oxy}-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.0�,��.04,7]heptadec-13-en-2-yl benzoate
6a, 3'-p-Dihydroxypaclitaxel

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1036.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.7±3.0 kJ/mol
Flash Point: 580.6±34.3 °C
Index of Refraction: 1.687
Molar Refractivity: 216.1±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.16
ACD/KOC (pH 5.5): 388.84
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 28.95
ACD/KOC (pH 7.4): 386.17
Polar Surface Area: 302 Å2
Polarizability: 85.7±0.5 10-24cm3
Surface Tension: 88.7±5.0 dyne/cm
Molar Volume: 567.2±5.0 cm3

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