ChemSpider 2D Image | (1S,2S,5S,6S,7R,8R,9R,12R)-5,12-Diacetoxy-7-(benzoyloxy)-2-hydroxy-6-(5-methoxy-5-oxopentyl)-2,10,10-trimethyl-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-6-(5-methoxy-5-oxopentyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-8-yl nicotinate

  • Molecular FormulaC37H45NO12
  • Average mass695.753 Da
  • Monoisotopic mass695.294189 Da
  • ChemSpider ID8708094

  • defined stereocentres - 8 of 8 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-6-(5-methoxy-5-oxopentyl)-2,10,10-trimethyl-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-6-(5-methoxy-5-oxopentyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-8-yl-nicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (3R,4R,5R,5aS,6S,9S,9aS,10R)-6,10-bis(acetyloxy)-5-(benzoyloxy)octahydro-9-hydroxy-5a-(5-methoxy-5-oxopentyl)-2,2,9-trimethyl-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-6-(5-méthoxy-5-oxopentyl)-2,10,10-triméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-8-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 731.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 396.1±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: 16
#Rule of 5 Violations: 3
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18460.05
ACD/KOC (pH 5.5): 39343.84
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18531.01
ACD/KOC (pH 7.4): 39495.07
Polar Surface Area: 174 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 529.3±5.0 cm3

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