ChemSpider 2D Image | (1E,2S)-5-{[2-O-(beta-D-Allopyranuronosyl)-beta-D-allopyranosyl]oxy}-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate | C30H34N2O19

(1E,2S)-5-{[2-O-(β-D-Allopyranuronosyl)-β-D-allopyranosyl]oxy}-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate

  • Molecular FormulaC30H34N2O19
  • Average mass726.593 Da
  • Monoisotopic mass726.175598 Da
  • ChemSpider ID4884756

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1E,2S)-5-{[2-O-(β-D-Allopyranuronosyl)-β-D-allopyranosyl]oxy}-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinyliden]ethyliden}-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylat [German] [ACD/IUPAC Name]
(1E,2S)-5-{[2-O-(β-D-Allopyranuronosyl)-β-D-allopyranosyl]oxy}-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate [ACD/IUPAC Name]
(1E,2S)-5-{[2-O-(β-D-Allopyranuronosyl)-β-D-allopyranosyl]oxy}-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidène]éthylidène}-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate [French] [ACD/IUPAC Name]
β-D-Allopyranoside, (1E,2S)-2-carboxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene]-2,3-dihydro-6-hydroxy-1H-indolium-5-yl 2-O-β-D-allopyranuronosyl-, inner salt [ACD/Index Name]
15167-84-7 [RN]
amaranthin

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

C08537 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 21
#H bond donors: 12
#Freely Rotating Bonds: 10
#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: 346 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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