ChemSpider 2D Image | 2-Oxo-2-[(2S,4R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(trifluoroacetyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-2-tetracenyl]ethyl valerate | C34H36F3NO13

2-Oxo-2-[(2S,4R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(trifluoroacetyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-2-tetracenyl]ethyl valerate

  • Molecular FormulaC34H36F3NO13
  • Average mass723.644 Da
  • Monoisotopic mass723.213867 Da
  • ChemSpider ID26402355
  • defined stereocentres - 2 of 6 defined stereocentres


More details:






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

2-Oxo-2-[(2S,4R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(trifluoroacetyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-2-tetracenyl]ethyl valerate [ACD/IUPAC Name]
2-Oxo-2-[(2S,4R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-tridesoxy-3-[(trifluoracetyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-2-tetracenyl]ethylvalerat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-[(2S,4R)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-[(2,2,2-trifluoroacetyl)amino]hexopyranosyl]oxy]-2-naphthacenyl]-2-oxoethyl ester [ACD/Index Name]
Valérate de 2-oxo-2-[(2S,4R)-2,5,12-trihydroxy-7-méthoxy-6,11-dioxo-4-({2,3,6-tridésoxy-3-[(2,2,2-trifluoroacétyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-2-tétracényl]éthyle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 867.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.1±3.0 kJ/mol
Flash Point: 478.6±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 164.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 826.07
ACD/KOC (pH 5.5): 4229.50
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 256.99
ACD/KOC (pH 7.4): 1315.82
Polar Surface Area: 215 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 469.8±5.0 cm3

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