Found 1 result

Search term: VTQQVEFTDPJJAG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1S,2S,5S,6S,7S,8R,9R,12R)-5,8-Diacetoxy-6-(acetoxymethyl)-7-(3-furoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-12-yl nicotinate | C32H37NO13

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

  • Molecular FormulaC32H37NO13
  • Average mass643.635 Da
  • Monoisotopic mass643.226501 Da
  • ChemSpider ID29418501

  • 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)-5,8-Diacetoxy-6-(acetoxymethyl)-7-(3-furoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-12-yl nicotinate [ACD/IUPAC Name]
(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-Diacetoxy-6-(acetoxymethyl)-7-(3-furoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-12-yl-nicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (3R,4R,5S,5aS,6S,9S,9aS,10R)-4,6-bis(acetyloxy)-5a-[(acetyloxy)methyl]-5-[(3-furanylcarbonyl)oxy]octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-10-yl ester [ACD/Index Name]
Nicotinate de (1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacétoxy-6-(acétoxyméthyl)-7-(3-furoyloxy)-2-hydroxy-2,10,10-triméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-12-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: 697.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.5±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: 5.59
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2691.51
ACD/KOC (pH 5.5): 9914.45
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2702.68
ACD/KOC (pH 7.4): 9955.60
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

Click to predict properties on the Chemicalize site


Advertisement