ChemSpider 2D Image | (2alpha,3xi,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-13-{[(2R)-3-(hexanoylamino)-2-hydroxypropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C40H53NO14

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

  • Molecular FormulaC40H53NO14
  • Average mass771.847 Da
  • Monoisotopic mass771.346619 Da
  • ChemSpider ID23134341

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2α,3ξ,5β,7β,10β,13α)-4,10-bis(acetyloxy)-13-{[(2R)-3-(hexanoylamino)-2-hydroxypropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R)-3-(hexanoylamino)-2-hydroxypropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R)-3-(hexanoylamino)-2-hydroxypropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (2α,3ξ,5β,7β,10β,13α)-4,10-diacétoxy-13-{[(2R)-3-(hexanoylamino)-2-hydroxypropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-hydroxy-3-[(1-oxohexyl)amino]-, (2aR,4S,4aS,6R,9S,11S,12S,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-tetramethy l-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (2R)- [ACD/Index Name]
propanoic acid, 2-hydroxy-3-[(1-oxohexyl)amino]-, (2aR,4S,4aS,6R,9S,11S,12S,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, (2R)-
(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R)-3-hexanamido-2-hydroxypropanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL405036/
Taxol analogue

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

Density: 1.3±0.1 g/cm3
Boiling Point: 881.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.3±3.0 kJ/mol
Flash Point: 487.0±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 193.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 308.71
ACD/KOC (pH 5.5): 2106.82
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 308.70
ACD/KOC (pH 7.4): 2106.75
Polar Surface Area: 221 Å2
Polarizability: 76.5±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 574.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement