ChemSpider 2D Image | (2alpha,3xi,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-phenyl-3-{[(~13~C_6_)phenylcarbonyl]amino}propanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C4113C6H51NO14

(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-phenyl-3-{[(13C6)phenylcarbonyl]amino}propanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC4113C6H51NO14
  • Average mass859.862 Da
  • Monoisotopic mass859.351074 Da
  • ChemSpider ID8366644
  • defined stereocentres - 10 of 11 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-phenyl-3-{[(13C6)phenylcarbonyl]amino}propanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-phenyl-3-{[(13C6)phenylcarbonyl]amino}propanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, α-hydroxy-β-[(phenyl-13C6-carbonyl)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-dih ydroxy-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,3ξ,5β,7β,10β,13α)-4,10-diacétoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-phényl-3-{[(13C6)phénylcarbonyl]amino}propanoyl]oxy}-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 219.3±0.4 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
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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