(2S,3R,4S,5S,6R)-2-{4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 304110
• Molecular Formular: C28H36O13
• Molecular Mass: 580.57764
• Monoisotopic Mass: 580.21559121
• SMILES: c1(c(c(cc(c1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(c(c(c1)OC)O)OC)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1
• InChIKey: WEKCEGQSIIQPAQ-IRBNZIFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: acanthoside B
• Synonyms: Syringaresinol 4-O-glucoside; Acanthoside B

Database IDs

• CAS Number: 7374-79-0

CALCULATED PROPERTIES

• Acid pKa: 9.302448
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): -0.30571902
• LogD (pH = 7.4): -0.31101465
• Log P: -0.30565107
• Molar Refractivity: 140.171 cm^3
• Polarizability: 55.98002 Å^3
• Polar Surface Area: 174.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5