ChemSpider 2D Image | (2alpha,7beta,10beta,13alpha)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C47H51NO14

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

  • Molecular FormulaC47H51NO14
  • Average mass853.906 Da
  • Monoisotopic mass853.330933 Da
  • ChemSpider ID8029868
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






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

(2α,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13- tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- [ACD/Index Name]
Benzoate de (2α,7β,10β,13α)-4,10-diacétoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phénylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
(2α,7β,10β,13α)-4,10-bis(acetyloxy)-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
(Paclitaxel)1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate
benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
dimethyl 13-[2-benzylcarboxamido-1-hydroxy-2-phenyl-(1R)-ethylcarbonyloxy]-4-ethyl-1,5,7-trihydroxy-8,12,15,15-tetramethyl-9-oxo-2-(2-oxo-2-phenylethyl)-(1R,2S,4R,5R,7S,8S,10R,13S)-tricyclo[9.3.1.03,8]pentadec-11-ene-4,10-dic
dimethyl 13-[2-benzylcarboxamido-1-hydroxy-2-phenyl-(1R)-ethylcarbonyloxy]-4-ethyl-1,5,7-trihydroxy-8,12,15,15-tetramethyl-9-oxo-2-(2-oxo-2-phenylethyl)-(1R,2S,4R,5R,7S,8S,10R,13S)-tricyclo[9.3.1.03,8]pentadec-11-ene-4,10-dicpaclitaxel
paclitaxel analogue

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

Density: 1.4±0.1 g/cm3
Boiling Point: 957.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.0±3.0 kJ/mol
Flash Point: 532.6±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 219.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 536.14
ACD/KOC (pH 5.5): 3127.68
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 536.12
ACD/KOC (pH 7.4): 3127.55
Polar Surface Area: 221 Å2
Polarizability: 86.9±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 610.6±5.0 cm3

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