Found 29 results

Search term: MF = 'C_{34}H_{48}O_{12}'
ChemSpider 2D Image | (1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-Acetoxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-[(2-methylbutanoyl)oxy]-6-{[(2-methylbutanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate | C34H48O12

(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-Acetoxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-[(2-methylbutanoyl)oxy]-6-{[(2-methylbutanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate

  • Molecular FormulaC34H48O12
  • Average mass648.738 Da
  • Monoisotopic mass648.314575 Da
  • ChemSpider ID8898221

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-Acetoxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-[(2-methylbutanoyl)oxy]-6-{[(2-methylbutanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate [ACD/IUPAC Name]
(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-Acetoxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-[(2-methylbutanoyl)oxy]-6-{[(2-methylbutanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-benzoat [German] [ACD/IUPAC Name]
(3S,4S,5S,5aS,6R,7S,9S,9aS,10R)-6-(acetyloxy)-7,9,10-trihydroxy-2,2,9-trimethyl-4-[(2-methylbutanoyl)oxy]-5a-{[(2-methylbutanoyl)oxy]methyl}octahydro-2H-3,9a-methano-1-benzoxepin-5-yl benzoate
Benzoate de (1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acétoxy-2,4,12-trihydroxy-2,10,10-triméthyl-8-[(2-méthylbutanoyl)oxy]-6-{[(2-méthylbutanoyl)oxy]méthyl}-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, [(3S,4S,5S,5aS,6R,7S,9S,9aS,10R)-6-(acetyloxy)-5-(benzoyloxy)octahydro-7,9,10-trihydroxy-2,2,9-trimethyl-4-(2-methyl-1-oxobutoxy)-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl e ster [ACD/Index Name]
butanoic acid, 2-methyl-, [(3S,4S,5S,5aS,6R,7S,9S,9aS,10R)-6-(acetyloxy)-5-(benzoyloxy)octahydro-7,9,10-trihydroxy-2,2,9-trimethyl-4-(2-methyl-1-oxobutoxy)-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl ester
Benzoic acid (1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetoxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-(2-methyl-butyryloxy)-6-(2-methyl-butyryloxymethyl)-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 705.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 212.9±26.4 °C
Index of Refraction: 1.564
Molar Refractivity: 163.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8476.29
ACD/KOC (pH 5.5): 22563.15
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8476.24
ACD/KOC (pH 7.4): 22563.00
Polar Surface Area: 175 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 504.1±5.0 cm3

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