1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

2.1.2 InChI

InChI=1S/C28H32O16.ClH/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27;/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32);1H

2.1.3 InChI Key

NLSMPWTZYGSAEU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O.[Cl-]

2.2 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₃ClO₁₆
Molecular Weight	661.0 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	8
Exact Mass	660.1457127 g/mol
Monoisotopic Mass	660.1457127 g/mol
Topological Polar Surface Area	249 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	915
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

132-37-6

132-37-6

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