ChemSpider 2D Image | {(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-4,5,7-Triacetoxy-6-(acetoxymethyl)-2,12-dihydroxy-2,10-dimethyl-3-[(2-methylbutanoyl)oxy]-8-oxo-11-oxatricyclo[7.2.1.0~1,6~]dodec-10-yl}methyl benzoate | C35H44O16

{(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-4,5,7-Triacetoxy-6-(acetoxymethyl)-2,12-dihydroxy-2,10-dimethyl-3-[(2-methylbutanoyl)oxy]-8-oxo-11-oxatricyclo[7.2.1.01,6]dodec-10-yl}methyl benzoate

  • Molecular FormulaC35H44O16
  • Average mass720.714 Da
  • Monoisotopic mass720.262939 Da
  • ChemSpider ID8525383

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

{(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-4,5,7-Triacetoxy-6-(acetoxymethyl)-2,12-dihydroxy-2,10-dimethyl-3-[(2-methylbutanoyl)oxy]-8-oxo-11-oxatricyclo[7.2.1.01,6]dodec-10-yl}methyl benzoate [ACD/IUPAC Name]
{(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-4,5,7-Triacetoxy-6-(acetoxymethyl)-2,12-dihydroxy-2,10-dimethyl-3-[(2-methylbutanoyl)oxy]-8-oxo-11-oxatricyclo[7.2.1.01,6]dodec-10-yl}methyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de {(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-4,5,7-triacétoxy-6-(acétoxyméthyl)-2,12-dihydroxy-2,10-diméthyl-3-[(2-méthylbutanoyl)oxy]-8-oxo-11-oxatricyclo[7.2.1.01,6]dodéc-10-yl}méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (2R,3R,5S,5aS,6R,7R,8S,9S,9aS,10R)-5,6,7-tris(acetyloxy)-5a-[(acetyloxy)methyl]-2-[(benzoyloxy)methyl]octahydro-9,10-dihydroxy-2,9-dimethyl-4-oxo-2H-3,9a-methano-1-benzoxepin -8-yl 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: 751.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 225.8±26.4 °C
Index of Refraction: 1.565
Molar Refractivity: 170.9±0.4 cm3
#H bond acceptors: 16
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2122.48
ACD/KOC (pH 5.5): 8374.35
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2122.42
ACD/KOC (pH 7.4): 8374.11
Polar Surface Area: 225 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 524.3±5.0 cm3

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