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

• ChemBase ID: 112039
• Molecular Formular: C27H31ClO15
• Molecular Mass: 630.97904
• Monoisotopic Mass: 630.13514797
• 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
• Canonical 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-]
• 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

NAMES AND DATABASE IDS

Names

• 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})-1λ^4-chromen-1-ylium chloride
• IUPAC Traditional name: pelargonidin 3,5-diglucoside chloride
• Synonyms: PELARGONIN CHLORIDE; 3,5-Bis(glucosyloxy)-4′,7-dihydroxyflavylium chloride; Monardin; Pelargonidin 3,5-di-O-glucoside chloride; Pelargonin chloride; 3,5-双(葡萄糖氧基)-4′,7-二羟基2-苯基苯并喃氯化物; 天竺葵素 3,5-二葡萄糖苷氯化物; 天竺葵素双葡萄糖苷; 氯化天竺葵色素苷

Database IDs

• CAS Number: 17334-58-6
• EC Number: 241-360-0
• MDL Number: MFCD21363968
• PubChem SID: 162096679; 24865830
• PubChem CID: 167642

CALCULATED PROPERTIES

• Acid pKa: 6.6600037
• H Acceptors: 15
• H Donor: 10
• LogD (pH = 5.5): -2.0209112
• LogD (pH = 7.4): -2.8360095
• Log P: -1.9919
• Molar Refractivity: 146.421 cm^3
• Polarizability: 57.09351 Å^3
• Polar Surface Area: 252.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 108°C
• Density: 0.980 g/ml

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥88% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C27H31ClO15

DETAILS

MP Biomedicals - 05222280

MP Biomedicals Rare Chemical collection