ChemSpider 2D Image | 1-O-[(3alpha,11alpha)-3,11-Dihydroxy-23,28-dioxolup-20(29)-en-28-yl]-6-O-{4-O-[(1R,2R,3R,4S,5S)-2,3,4-trihydroxy-5-methylcyclohexyl]-beta-D-allopyranosyl}-beta-D-gulopyranose | C49H78O18

1-O-[(3α,11α)-3,11-Dihydroxy-23,28-dioxolup-20(29)-en-28-yl]-6-O-{4-O-[(1R,2R,3R,4S,5S)-2,3,4-trihydroxy-5-methylcyclohexyl]-β-D-allopyranosyl}-β-D-gulopyranose

  • Molecular FormulaC49H78O18
  • Average mass955.133 Da
  • Monoisotopic mass954.518799 Da
  • ChemSpider ID4884706

  • defined stereocentres - 27 of 27 defined stereocentres

More details:

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

1-O-[(3α,11α)-3,11-Dihydroxy-23,28-dioxolup-20(29)-en-28-yl]-6-O-{4-O-[(1R,2R,3R,4S,5S)-2,3,4-trihydroxy-5-methylcyclohexyl]-β-D-allopyranosyl}-β-D-gulopyranose [ACD/IUPAC Name]
1-O-[(3α,11α)-3,11-Dihydroxy-23,28-dioxolup-20(29)-en-28-yl]-6-O-{4-O-[(1R,2R,3R,4S,5S)-2,3,4-trihydroxy-5-methylcyclohexyl]-β-D-allopyranosyl}-β-D-gulopyranose [German] [ACD/IUPAC Name]
1-O-[(3α,11α)-3,11-Dihydroxy-23,28-dioxolup-20(29)-én-28-yl]-6-O-{4-O-[(1R,2R,3R,4S,5S)-2,3,4-trihydroxy-5-méthylcyclohexyl]-β-D-allopyranosyl}-β-D-gulopyranose [French] [ACD/IUPAC Name]
β-D-Gulopyranose, 1-O-[(3α,11α)-3,11-dihydroxy-23,28-dioxolup-20(29)-en-28-yl]-6-O-[4-O-[(1R,2R,3R,4S,5S)-2,3,4-trihydroxy-5-methylcyclohexyl]-β-D-allopyranosyl]- [ACD/Index Name]
Acankoreoside D

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

Density: 1.4±0.1 g/cm3
Boiling Point: 997.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.8±6.0 kJ/mol
Flash Point: 281.1±27.8 °C
Index of Refraction: 1.621
Molar Refractivity: 237.8±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.41
ACD/KOC (pH 5.5): 100.66
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.41
ACD/KOC (pH 7.4): 100.66
Polar Surface Area: 303 Å2
Polarizability: 94.3±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 676.0±5.0 cm3

Click to predict properties on the Chemicalize site


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