ChemSpider 2D Image | (1S,2S,5S,6S,7S,8R,9R,12R)-5,12-Diacetoxy-6-(acetoxymethyl)-7-(3-furoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-8-yl nicotinate | C32H37NO13

(1S,2S,5S,6S,7S,8R,9R,12R)-5,12-Diacetoxy-6-(acetoxymethyl)-7-(3-furoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-8-yl nicotinate

  • Molecular FormulaC32H37NO13
  • Average mass643.635 Da
  • Monoisotopic mass643.226501 Da
  • ChemSpider ID29414781

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,5S,6S,7S,8R,9R,12R)-5,12-Diacetoxy-6-(acetoxymethyl)-7-(3-furoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-8-yl nicotinate [ACD/IUPAC Name]
(1S,2S,5S,6S,7S,8R,9R,12R)-5,12-Diacetoxy-6-(acetoxymethyl)-7-(3-furoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-8-yl-nicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (3R,4R,5S,5aS,6S,9S,9aS,10R)-6,10-bis(acetyloxy)-5a-[(acetyloxy)methyl]-5-[(3-furanylcarbonyl)oxy]octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-4-yl ester [ACD/Index Name]
Nicotinate de (1S,2S,5S,6S,7S,8R,9R,12R)-5,12-diacétoxy-6-(acétoxyméthyl)-7-(3-furoyloxy)-2-hydroxy-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: 1.4±0.1 g/cm3
Boiling Point: 692.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 372.8±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 154.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2026.51
ACD/KOC (pH 5.5): 8092.59
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2034.30
ACD/KOC (pH 7.4): 8123.69
Polar Surface Area: 187 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 463.9±5.0 cm3

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