ChemSpider 2D Image | (1S,2S,5S,6S,7S,8R,9R,12R)-12-Acetoxy-6-(acetoxymethyl)-5,7-bis(3-furoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-8-yl nicotinate | C35H37NO14

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

  • Molecular FormulaC35H37NO14
  • Average mass695.667 Da
  • Monoisotopic mass695.221375 Da
  • ChemSpider ID29415560

  • 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)-12-Acetoxy-6-(acetoxymethyl)-5,7-bis(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)-12-Acetoxy-6-(acetoxymethyl)-5,7-bis(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)-10-(acetyloxy)-5a-[(acetyloxy)methyl]-5,6-bis[(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)-12-acétoxy-6-(acétoxyméthyl)-5,7-bis(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: 742.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 402.7±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 167.2±0.4 cm3
#H bond acceptors: 15
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7646.47
ACD/KOC (pH 5.5): 20935.93
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7675.85
ACD/KOC (pH 7.4): 21016.38
Polar Surface Area: 200 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 488.4±5.0 cm3

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