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

• ChemBase ID: 153790
• Molecular Formular: C29H35ClO17
• Molecular Mass: 691.031
• Monoisotopic Mass: 690.15627734
• SMILES: COc1cc(cc(c1O)OC)c1c(cc2c([o+]1)cc(cc2O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[Cl-]
• 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)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-]
• InChI: InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1
• InChIKey: RHKJIVJBQJXLBY-FTIBDFQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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: malvin chloride
• Synonyms: Malvidin chloride 3,5-diglucoside; Malvidin-3,5-diglucoside; Malvoside; Malvin(chloride)

Database IDs

• CAS Number: 16727-30-3
• EC Number: 240-785-9
• MDL Number: MFCD03427303
• Beilstein Number: 3894849
• PubChem SID: 162247929; 24886456
• PubChem CID: 5319251

CALCULATED PROPERTIES

• Acid pKa: 6.6420994
• H Acceptors: 17
• H Donor: 10
• LogD (pH = 5.5): -2.5275743
• LogD (pH = 7.4): -3.4274988
• Log P: -2.4973
• Molar Refractivity: 159.3474 cm^3
• Polarizability: 62.207924 Å^3
• Polar Surface Area: 270.82 Å^2
• Rotatable Bonds: 9
• 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: ≥90% (HPLC)
• Empirical Formula (Hill Notation): C29H35ClO17

DETAILS

Sigma Aldrich - 72815

Other Notes
Soluble in methanol (0.1% HCl)