2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium chloride

• ChemBase ID: 125897
• Molecular Formular: C27H31ClO15
• Molecular Mass: 630.97904
• Monoisotopic Mass: 630.13514797
• SMILES: [Cl-].O(C[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C
• Canonical SMILES: Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.[Cl-]
• InChI: InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1
• InChIKey: ADZHXBNWNZIHIX-XYGAWYNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium chloride
• IUPAC Traditional name: cyanidin 3-O-rutinoside chloride
• Synonyms: Keracyanin; Prunicyanin; Sambucin; Cyaninoside; Keraciannai; Keracyanine; Keracyaninum; Cyanidin 3-rutinoside; Cyanidin 3-O-rutinoside; Keracyanin chloride; cyanidin-3-rhamnoglucoside; Antirrhinin; Cyanidin-3-O-rutinoside chloride; Keracyanin chloride; 矢车菊-3-O-芸香糖苷氯化物; 花青素鼠李葡糖苷

Database IDs

• CAS Number: 18719-76-1
• EC Number: 242-528-6
• MDL Number: MFCD00135404
• PubChem SID: 162220241; 24862422
• PubChem CID: 29231
• CHEBI ID: 16726
• CHEMBL: 592218
• Chemspider ID: 27186
• Wikipedia Title: Antirrhinin

CALCULATED PROPERTIES

• Acid pKa: 6.388329
• H Acceptors: 15
• H Donor: 10
• LogD (pH = 5.5): -0.69731975
• LogD (pH = 7.4): -1.9730065
• Log P: -0.6441
• Molar Refractivity: 147.1271 cm^3
• Polarizability: 57.083138 Å^3
• Polar Surface Area: 252.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

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: ≥98.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C27H31ClO15