Bis(demalonyl)monardaein chloride

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Basic information

CAS: 1329-77-7
Standard SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-]
InChIKey: XZNOFGBOGNYXQR-DTBMBSLQSA-N
Molecular formula: C36H37ClO17
Average molar mass: 777.1 g/mol
Monoisotopic mass: 776.1719274

Names & identifiers

Preferred name: Bis(demalonyl)monardaein chloride
IUPAC: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate chloride

Names & synonyms

Bis(demalonyl)monardaein chlorideMonardein chloride [MI]AHK570X0L51329-77-7UNII-AHK570X0L51-Benzopyrylium, 5-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-((6-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-, chloride1-Benzopyrylium, 5-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-((6-O-(3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-, chloride,Q272739271-BENZOPYRYLIUM, 5-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-2-(4-HYDROXYPHENYL)-3-((6-O-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPENYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-, CHLORIDE

Database identifiers

CAS: 1329-77-7
PubChem CID: 20054972
UNII: AHK570X0L5

Properties

Computed structural properties

Topological polar surface area: 267 Å²
Hydrogen bond donors: 10
Hydrogen bond acceptors: 17
Rotatable bonds: 11
Heavy atoms: 54
Formal charge: 0
Complexity: 1,190

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Compound notes

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