ChemSpider 2D Image | Isobetanin | C24H26N2O13

Isobetanin

  • Molecular FormulaC24H26N2O13
  • Average mass550.469 Da
  • Monoisotopic mass550.143494 Da
  • ChemSpider ID4884836
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1E,2S)-1-{(2E)-2-[(2R)-2,6-Dicarboxy-2,3-dihydro-4(1H)-pyridinyliden]ethyliden}-5-(β-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylat [German] [ACD/IUPAC Name]
(1E,2S)-1-{(2E)-2-[(2R)-2,6-Dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene}-5-(β-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate [ACD/IUPAC Name]
(1E,2S)-1-{(2E)-2-[(2R)-2,6-Dicarboxy-2,3-dihydro-4(1H)-pyridinylidène]éthylidène}-5-(β-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate [French] [ACD/IUPAC Name]
Isobetanin
β-D-Glucopyranoside, (1E,2S)-2-carboxy-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene]-2,3-dihydro-6-hydroxy-1H-indolium-5-yl, inner salt [ACD/Index Name]
15121-53-6 [RN]
2,6-PYRIDINEDICARBOXYLICACID, 4-[2-[(2S)-2-CARBOXY-5-(B-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL]ETHENYL]-2,3-DIHYDRO-,(2R)-

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

C08551 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
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Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 249 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site






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