ChemSpider 2D Image | triptogelin C-1 | C28H36O9

triptogelin C-1

  • Molecular FormulaC28H36O9
  • Average mass516.580 Da
  • Monoisotopic mass516.235962 Da
  • ChemSpider ID8634620

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-Triacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate [ACD/IUPAC Name]
(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-Triacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-benzoat [German] [ACD/IUPAC Name]
2H-3,9a-Methano-1-benzoxepin-5,6,7,10-tetrol, octahydro-2,2,5a,9-tetramethyl-, 6,7,10-triacetate 5-benzoate, (3R,5S,5aR,6R,7S,9R,9aS,10R)- [ACD/Index Name]
Benzoate de (1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacétoxy-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
triptogelin C-1
(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-Triacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate
(3R,5S,5aR,6R,7S,9R,9aS,10R)-6,7,10-tris(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepin-5-yl benzoate
1β,2-β,6α-triacetoxy-9α-benzoyloxy-dihydro-β-agarofuran
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL521803/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 565.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 237.8±30.2 °C
Index of Refraction: 1.547
Molar Refractivity: 131.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7414.30
ACD/KOC (pH 5.5): 20501.57
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7414.30
ACD/KOC (pH 7.4): 20501.57
Polar Surface Area: 114 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 414.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement