CAS 17334-58-6|PELARGONIN CHLORIDE|7-hydroxy-2-(4-hydroxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1$l^{4}-chromen-1-ylium chloride|pelargonidin 3,5-digluc...

General Information

Structure

Molecular Formula

C₂₇H₃₁ClO₁₅

Molecular Mass

630.97904

Exact Mass

630.13514797

Charge

InChI

InChI=1S/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1

InChIKey

DIRROHKULXIUCB-DHJOXOLYSA-N

Canonic Smiles

OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-]

Isomeric Smiles

[Cl-].OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(c4ccc(O)cc4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O

Calculated Properties

JChem

Acid pKa

6.6600037

H Acceptors

H Donor

LogD (pH = 5.5)

-2.0209112

LogD (pH = 7.4)

-2.8360095

Log P

-1.9919

Molar Refractivity

146.421

Polarizability

57.09351

Polar Surface Area

252.36

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

PELARGONIN CHLORIDEPelargonin chloride天竺葵素 3,5-二葡萄糖苷氯化物天竺葵素双葡萄糖苷Pelargonidin 3,5-di-O-glucoside chloride3,5-Bis(glucosyloxy)-4′,7-dihydroxyflavylium chloride3,5-双(葡萄糖氧基)-4′,7-二羟基2-苯基苯并喃氯化物氯化天竺葵色素苷Monardin

IUPAC Traditional name

pelargonidin 3,5-diglucoside chloride

IUPAC name

7-hydroxy-2-(4-hydroxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1$l^{4}-chromen-1-ylium chloride 7-hydroxy-2-(4-hydroxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium chloride

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

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EC Number

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