Phytolaccanin hydrochloride

(2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid;hydrochloride

Also Known As: Betanin hydrochloride|Betanine hydrochloride|Phytolaccanin hydrochloride|2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, monohydrochloride, (S-(R*,R*))-|(2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid hydrochloride

Molecular Formula	C24H27ClN2O13
Molecular Weight	586.1202 g/mol
LogP	-1.369
Topological Polar Surface Area	247.11 Ų
Hydrogen Bond Donors	8
Hydrogen Bond Acceptors	12
Rotatable Bonds	8
Exact Mass	586.1202
Monoisotopic Mass	586.1202
Heavy Atoms	40
Complexity	1263.4025

Chemical Identifiers

CAS Number	73464-91-2
SMILES	C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O.Cl