ChemSpider 2D Image | 5-{[(3aR,5aS,6R,7R,9aR)-6-{[(4-Carboxy-2-oxobutanoyl)oxy]methyl}-3a,6,9a-trimethyl-2-(2-oxo-2,5-dihydro-3-furanyl)dodecahydronaphtho[2,1-b]furan-7-yl]oxy}-4,5-dioxopentanoic acid | C30H38O13

5-{[(3aR,5aS,6R,7R,9aR)-6-{[(4-Carboxy-2-oxobutanoyl)oxy]methyl}-3a,6,9a-trimethyl-2-(2-oxo-2,5-dihydro-3-furanyl)dodecahydronaphtho[2,1-b]furan-7-yl]oxy}-4,5-dioxopentanoic acid

  • Molecular FormulaC30H38O13
  • Average mass606.615 Da
  • Monoisotopic mass606.231262 Da
  • ChemSpider ID30787631

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

5-{[(3aR,5aS,6R,7R,9aR)-6-{[(4-Carboxy-2-oxobutanoyl)oxy]methyl}-3a,6,9a-trimethyl-2-(2-oxo-2,5-dihydro-3-furanyl)dodecahydronaphtho[2,1-b]furan-7-yl]oxy}-4,5-dioxopentanoic acid [ACD/IUPAC Name]
5-{[(3aR,5aS,6R,7R,9aR)-6-{[(4-Carboxy-2-oxobutanoyl)oxy]methyl}-3a,6,9a-trimethyl-2-(2-oxo-2,5-dihydro-3-furanyl)dodecahydronaphtho[2,1-b]furan-7-yl]oxy}-4,5-dioxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[(3aR,5aS,6R,7R,9aR)-6-{[(4-carboxy-2-oxobutanoyl)oxy]méthyl}-3a,6,9a-triméthyl-2-(2-oxo-2,5-dihydro-3-furanyl)dodécahydronaphto[2,1-b]furan-7-yl]oxy}-4,5-dioxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 2-oxo-, mono[[(3aR,5aS,6R,7R,9aR)-7-(4-carboxy-1,2-dioxobutoxy)-2-(2,5-dihydro-2-oxo-3-furanyl)dodecahydro-3a,6,9a-trimethylnaphtho[2,1-b]furan-6-yl]methyl] ester [ACD/Index 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: 798.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 126.3±6.0 kJ/mol
Flash Point: 256.2±26.4 °C
Index of Refraction: 1.570
Molar Refractivity: 143.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 0.76
ACD/LogD (pH 5.5): -1.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 436.8±5.0 cm3

Click to predict properties on the Chemicalize site


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