(2S,3R,4S,5S,6R)-2-{4-[(2S,3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 305400
• Molecular Formular: C28H38O13
• Molecular Mass: 582.59352
• Monoisotopic Mass: 582.23124128
• SMILES: [C@@H]1(Cc2cc(c(c(c2)OC)O)OC)[C@@H]([C@H](OC1)c1cc(c(c(c1)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC)CO
• Canonical SMILES: OC[C@H]1[C@H](CO[C@@H]1c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C28H38O13/c1-35-17-6-13(7-18(36-2)22(17)31)5-15-12-39-26(16(15)10-29)14-8-19(37-3)27(20(9-14)38-4)41-28-25(34)24(33)23(32)21(11-30)40-28/h6-9,15-16,21,23-26,28-34H,5,10-12H2,1-4H3/t15-,16-,21+,23+,24-,25+,26+,28-/m0/s1
• InChIKey: OSPNTYPNEPEMIS-HEZPOBQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{4-[(2S,3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{4-[(2S,3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 5,5'-Dimethoxylariciresinol 4-O-glucoside

Database IDs

• CAS Number: 154418-16-3

CALCULATED PROPERTIES

• Acid pKa: 9.677118
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -0.27812898
• LogD (pH = 7.4): -0.28037304
• Log P: -0.2781003
• Molar Refractivity: 142.2644 cm^3
• Polarizability: 56.55224 Å^3
• Polar Surface Area: 185.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder