1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxidanium;chloride

2.1.2 InChI

InChI=1S/C22H24O12.ClH/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22;/h2-6,16,18-30H,7H2,1H3;1H/t16-,18+,19+,20-,21?,22-;/m1./s1

2.1.3 InChI Key

UOAHNJJWYXLLSL-IHZQFRTFSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1O)O)C2C(=CC3=C(C=C(C=C3O2)O)O)[OH+]C4C(C(C(C(O4)CO)O)O)O.[Cl-]

2.1.5 Isomeric SMILES

COC1=CC(=CC(=C1O)O)C2C(=CC3=C(C=C(C=C3O2)O)O)[OH+][C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O.[Cl-]

2.2 Create Date

2015-07-11

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₅ClO₁₂
Molecular Weight	516.9 g/mol
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	516.1034539 g/mol
Monoisotopic Mass	516.1034539 g/mol
Topological Polar Surface Area	191 A^2
Heavy Atom Count	35
Formal Charge	0
Complexity	720
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

UNII-6CZ3BJ31ZH

UNII-6CZ3BJ31ZH

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