ChemSpider 2D Image | konamycin A | C30H30O13

konamycin A

  • Molecular FormulaC30H30O13
  • Average mass598.551 Da
  • Monoisotopic mass598.168640 Da
  • ChemSpider ID76712485

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

4-({(2S,3R,4S)-4-Acetoxy-2,5,9-trihydroxy-8-[(2R,5S,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-2-methyl-1,10-dioxo-2,3,4,10-tetrahydro-1H-benzo[b]fluoren-3-yl}oxy)-4-oxobutanoic acid [ACD/IUPAC Name]
4-({(2S,3R,4S)-4-Acetoxy-2,5,9-trihydroxy-8-[(2R,5S,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-2-methyl-1,10-dioxo-2,3,4,10-tetrahydro-1H-benzo[b]fluoren-3-yl}oxy)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-({(2S,3R,4S)-4-acétoxy-2,5,9-trihydroxy-8-[(2R,5S,6R)-5-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]-2-méthyl-1,10-dioxo-2,3,4,10-tétrahydro-1H-benzo[b]fluorén-3-yl}oxy)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(2S,3R,4S)-4-(acetyloxy)-2,3,4,10-tetrahydro-2,5,9-trihydroxy-2-methyl-1,10-dioxo-8-[(2R,5S,6R)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-1H-benzo[b]fluoren-3-yl] ester [ACD/Index Name]
konamycin A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 843.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.5±3.0 kJ/mol
Flash Point: 276.2±27.8 °C
Index of Refraction: 1.679
Molar Refractivity: 141.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 86.4±5.0 dyne/cm
Molar Volume: 375.3±5.0 cm3

Click to predict properties on the Chemicalize site


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