ChemSpider 2D Image | 1-O-{[(1'S,4R,4'S,5'R,9'S,10'R,13'S)-2,2,5',9'-Tetramethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.0~1,10~.0~4,9~]hexadecan]-5'-yl]carbonyl}-beta-D-allopyranose | C29H46O9

1-O-{[(1'S,4R,4'S,5'R,9'S,10'R,13'S)-2,2,5',9'-Tetramethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecan]-5'-yl]carbonyl}-β-D-allopyranose

  • Molecular FormulaC29H46O9
  • Average mass538.670 Da
  • Monoisotopic mass538.314209 Da
  • ChemSpider ID29355688

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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1-O-{[(1'S,4R,4'S,5'R,9'S,10'R,13'S)-2,2,5',9'-Tetramethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecan]-5'-yl]carbonyl}-β-D-allopyranose [ACD/IUPAC Name]
pulicarside

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±6.0 kJ/mol
Flash Point: 207.6±25.0 °C
Index of Refraction: 1.589
Molar Refractivity: 137.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 552.29
ACD/KOC (pH 5.5): 3194.83
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 552.29
ACD/KOC (pH 7.4): 3194.79
Polar Surface Area: 135 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 407.2±5.0 cm3

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