ChemSpider 2D Image | Abrusoside A | C36H54O10

Abrusoside A

  • Molecular FormulaC36H54O10
  • Average mass646.808 Da
  • Monoisotopic mass646.371704 Da
  • ChemSpider ID5257018

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(3β,9β,22S)-3-(β-D-Glucopyranosyloxy)-26-oxo-22,26-epoxy-9,19-cyclolanost-24-en-28-oic acid [ACD/IUPAC Name]
(3β,9β,22S)-3-(β-D-Glucopyranosyloxy)-26-oxo-22,26-epoxy-9,19-cyclolanost-24-en-28-säure [German] [ACD/IUPAC Name]
124962-06-7 [RN]
9,19-Cyclolanost-24-en-28-oic acid, 22,26-epoxy-3-(β-D-glucopyranosyloxy)-26-oxo-, (3β,9β,22S)- [ACD/Index Name]
Abrusoside A
Acide (3β,9β,22S)-3-(β-D-glucopyranosyloxy)-26-oxo-22,26-époxy-9,19-cyclolanost-24-én-28-oïque [French] [ACD/IUPAC Name]
(22S,24Z)-3β-(β-D-glucopyranosyloxy)-26-oxo-22,26-epoxy-9β,19-cyclolanost-24-en-28-oic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL471718/

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

CHEBI:2364 [DBID]
  • Miscellaneous

    • Chemical Class:

      A triterpenoid saponin that is (22<stereo>S</stereo>,24<stereo>Z</stereo>)-3<stereo>beta</stereo>-hydroxy-26-oxo-22,26-epoxy-9<stereo>beta</stereo>,19-cyclolanost-24-en-28-oic acid having a <stereo>be ta</stereo>-<stereo>D</stereo>-glucosyl residue attached at position 3 via a glycosidic bond. ChEBI CHEBI:2364
      A triterpenoid saponin that is (22S,24Z)-3beta-hydroxy-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid having a be; ta-D-glucosyl residue attached at position 3 via a glycosidic bond. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2364
      A triterpenoid saponin that is (22S,24Z)-3beta-hydroxy-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. ChEBI CHEBI:2364

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

Density: 1.3±0.1 g/cm3
Boiling Point: 813.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.6±6.0 kJ/mol
Flash Point: 251.9±27.8 °C
Index of Refraction: 1.607
Molar Refractivity: 167.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 27.64
ACD/KOC (pH 5.5): 179.60
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.86
Polar Surface Area: 163 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 483.7±5.0 cm3

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