ChemSpider 2D Image | 4-{6-[(2S,4aS,5aR,7R,9R,9aR,10aR)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl}-3-{[(2S,5S,6S)-5-{[(2S,5R,6S)-5-hydro xy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methylbutanoic acid | C43H52O16

4-{6-[(2S,4aS,5aR,7R,9R,9aR,10aR)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl}-3-{[(2S,5S,6S)-5-{[(2S,5R,6S)-5-hydro xy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methylbutanoic acid

  • Molecular FormulaC43H52O16
  • Average mass824.863 Da
  • Monoisotopic mass824.325562 Da
  • ChemSpider ID9654746

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

4-{6-[(2S,4aS,5aR,7R,9R,9aR,10aR)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl}-3-{[(2S,5S,6S)-5-{[(2S,5R,6S)-5-hydro xy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methylbutanoic acid [ACD/IUPAC Name]
4-{6-[(2S,4aS,5aR,7R,9R,9aR,10aR)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl}-3-{[(2S,5S,6S)-5-{[(2S,5R,6S)-5-hydro xy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methylbutansäure [German] [ACD/IUPAC Name]
Acide 4-{6-[(2S,4aS,5aR,7R,9R,9aR,10aR)-2,9-diméthyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracényl}-3-{[(2S,5S,6S)-5-{[(2S,5R,6S)-5 -hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-3-méthylbutanoïque [French] [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: 930.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.8±3.0 kJ/mol
Flash Point: 277.3±27.8 °C
Index of Refraction: 1.634
Molar Refractivity: 203.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 173.59
ACD/KOC (pH 5.5): 530.80
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 80.5±0.5 10-24cm3
Surface Tension: 72.1±5.0 dyne/cm
Molar Volume: 567.3±5.0 cm3

Click to predict properties on the Chemicalize site


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