ChemSpider 2D Image | (1S,2S,5S,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2Z)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl nicotinate | C32H35NO10

(1S,2S,5S,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2Z)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl nicotinate

  • Molecular FormulaC32H35NO10
  • Average mass593.621 Da
  • Monoisotopic mass593.226074 Da
  • ChemSpider ID29419924

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S,5S,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2Z)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl nicotinate [ACD/IUPAC Name]
(1S,2S,5S,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2Z)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-nicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (3R,5S,5aS,6S,9S,9aS,10R)-5a-[(acetyloxy)methyl]octahydro-9,10-dihydroxy-2,2,9-trimethyl-4-oxo-6-[[(2Z)-1-oxo-3-phenyl-2-propen-1-yl]oxy]-2H-3,9a-methano-1-benzoxepin-5-yl e ster [ACD/Index Name]
Nicotinate de (1S,2S,5S,6S,7S,9R,12R)-6-(acétoxyméthyl)-2,12-dihydroxy-2,10,10-triméthyl-8-oxo-5-{[(2Z)-3-phényl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodéc-7-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: 735.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 398.8±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 150.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1195.94
ACD/KOC (pH 5.5): 5550.36
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1198.82
ACD/KOC (pH 7.4): 5563.76
Polar Surface Area: 159 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 430.6±5.0 cm3

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