[(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

• ChemBase ID: 304853
• Molecular Formular: C29H38O17
• Molecular Mass: 658.60182
• Monoisotopic Mass: 658.21089976
• SMILES: c1c(cc(c(c1OC)OC)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1OC[C@@]([C@H]1O)(COC(=O)c1cc(c(c(c1)OC)O)OC)O
• Canonical SMILES: COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)COC(=O)c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)OC
• InChI: InChI=1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)30)26(35)43-11-29(36)12-44-28(25(29)34)42-10-19-21(31)22(32)23(33)27(46-19)45-14-8-17(39-3)24(41-5)18(9-14)40-4/h6-9,19,21-23,25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,23-,25+,27-,28-,29-/m1/s1
• InChIKey: JXFLXUHEPVEMKK-UTDQSPDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• IUPAC Traditional name: [(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• Synonyms: 5''-O-Syringoylkelampayoside A

Database IDs

• CAS Number: 1014974-98-1

CALCULATED PROPERTIES

• Acid pKa: 8.434534
• H Acceptors: 16
• H Donor: 6
• LogD (pH = 5.5): -0.4720089
• LogD (pH = 7.4): -0.5095397
• Log P: -0.47150847
• Molar Refractivity: 150.9724 cm^3
• Polarizability: 60.81459 Å^3
• Polar Surface Area: 230.75 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder