ChemSpider 2D Image | Methyl (2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-({2,3,6-trideoxy-3-(dimethylamino)-4-O-[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]-a lpha-L-lyxo-hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate | C42H53NO15

Methyl (2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-({2,3,6-trideoxy-3-(dimethylamino)-4-O-[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]-a lpha-L-lyxo-hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate

  • Molecular FormulaC42H53NO15
  • Average mass811.868 Da
  • Monoisotopic mass811.341492 Da
  • ChemSpider ID8277443

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(2R,4S)-2-Éthyl-2,5,7,12-tétrahydroxy-6,11-dioxo-4-({2,3,6-tridésoxy-3-(diméthylamino)-4-O-[(2S,5S,6S)-6-méthyl-5-{[(2R,6S)-6-méthyl-5-oxotétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]-α-L -lyxo-hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-1-tétracènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-(dimethylamino)-4-O-[(2S,5S,6S)-tetrahydro-6-methyl-5-[[(2R,6S)-tetrahydro-6-methyl-5 ;-oxo-2H-pyran-2-yl]oxy]-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester, (2R,4S)- [ACD/Index Name]
Methyl (2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-({2,3,6-trideoxy-3-(dimethylamino)-4-O-[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]-a lpha-L-lyxo-hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate [ACD/IUPAC Name]
Methyl-(2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-({2,3,6-tridesoxy-3-(dimethylamino)-4-O-[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]- ;α-L-lyxo-hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-1-tetracencarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 849.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.3±3.0 kJ/mol
Flash Point: 467.4±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 202.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 18.43
ACD/KOC (pH 5.5): 60.26
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 38.12
ACD/KOC (pH 7.4): 124.65
Polar Surface Area: 217 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 568.8±5.0 cm3

Click to predict properties on the Chemicalize site


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