ChemSpider 2D Image | Methyl (2R,4S)-4-{[(3xi)-3-acetamido-2,3,6-trideoxy-alpha-L-threo-hexopyranosyl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-2-tetracenecarboxylate | C29H31NO12

Methyl (2R,4S)-4-{[(3ξ)-3-acetamido-2,3,6-trideoxy-α-L-threo-hexopyranosyl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-2-tetracenecarboxylate

  • Molecular FormulaC29H31NO12
  • Average mass585.556 Da
  • Monoisotopic mass585.184631 Da
  • ChemSpider ID8113926

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2R,4S)-4-{[(3ξ)-3-Acétamido-2,3,6-tridésoxy-α-L-thréo-hexopyranosyl]oxy}-2,5,12-trihydroxy-7-méthoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-2-tétracènecarboxylate de méthyle [French] [ACD/IUPAC Name]
2-Naphthacenecarboxylic acid, 4-[[(3ξ)-3-(acetylamino)-2,3,6-trideoxy-α-L-threo-hexopyranosyl]oxy]-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-, methyl ester, (2R,4S)- [ACD/Index Name]
Methyl (2R,4S)-4-{[(3ξ)-3-acetamido-2,3,6-trideoxy-α-L-threo-hexopyranosyl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-2-tetracenecarboxylate [ACD/IUPAC Name]
Methyl-(2R,4S)-4-{[(3ξ)-3-acetamido-2,3,6-tridesoxy-α-L-threo-hexopyranosyl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-2-tetracencarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 829.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.3±3.0 kJ/mol
Flash Point: 455.4±34.3 °C
Index of Refraction: 1.669
Molar Refractivity: 141.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.24
ACD/KOC (pH 5.5): 433.49
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 11.37
ACD/KOC (pH 7.4): 143.95
Polar Surface Area: 198 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 83.2±5.0 dyne/cm
Molar Volume: 378.2±5.0 cm3

Click to predict properties on the Chemicalize site


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