ChemSpider 2D Image | (1S,2S,5S,6S,7R,8R,9R,12R)-5,12-Diacetoxy-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0~1,6~]dodec-8-yl nicotinate | C37H45NO12

(1S,2S,5S,6S,7R,8R,9R,12R)-5,12-Diacetoxy-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.01,6]dodec-8-yl nicotinate

  • Molecular FormulaC37H45NO12
  • Average mass695.753 Da
  • Monoisotopic mass695.294189 Da
  • ChemSpider ID8637766

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1S,2S,5S,6S,7R,8R,9R,12R)-5,12-Diacetoxy-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.01,6]dodec-8-yl nicotinate [ACD/IUPAC Name]
(1S,2S,5S,6S,7R,8R,9R,12R)-5,12-Diacetoxy-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.01,6]dodec-8-yl-nicotinat [German] [ACD/IUPAC Name]
(3R,4R,5R,5aS,6S,9S,9aS,10R)-6,10-bis(acetyloxy)-5-(benzoyloxy)-9-hydroxy-2,2,9-trimethyl-5a-{[(2-methylbutanoyl)oxy]methyl}octahydro-2H-3,9a-methano-1-benzoxepin-4-yl pyridine-3-carboxylate
3-Pyridinecarboxylic acid, (3R,4R,5R,5aS,6S,9S,9aS,10R)-6,10-bis(acetyloxy)-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-5a-[(2-methyl-1-oxobutoxy)methyl]-2H-3,9a-methano-1-benzoxepin-4-yl ester [ACD/Index Name]
Nicotinate de (1S,2S,5S,6S,7R,8R,9R,12R)-5,12-diacétoxy-7-(benzoyloxy)-2-hydroxy-2,10,10-triméthyl-6-{[(2-méthylbutanoyl)oxy]méthyl}-11-oxatricyclo[7.2.1.01,6]dodéc-8-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL435602/
Nicotinic acid (1S,2S,5S,6S,7R,8R,9R,12R)-5,12-diacetoxy-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-6-(2-methyl-butyryloxymethyl)-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-8-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: 727.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 393.9±32.9 °C
Index of Refraction: 1.579
Molar Refractivity: 176.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 7.68
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 48429.57
ACD/KOC (pH 5.5): 78470.21
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 48615.71
ACD/KOC (pH 7.4): 78771.82
Polar Surface Area: 174 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 529.9±5.0 cm3

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