[(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

• ChemBase ID: 126710
• Molecular Formular: C27H24O18
• Molecular Mass: 636.46866
• Monoisotopic Mass: 636.09626393
• SMILES: c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O
• Canonical SMILES: O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1
• InChIKey: RNKMOGIPOMVCHO-SJMVAQJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: corilagin
• Synonyms: 1,3,6,-trigalloyl glucose; beta-1-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-d-glucose; Corilagin

Database IDs

• CAS Number: 23094-69-1
• PubChem SID: 162221038
• PubChem CID: 80057787; 452707
• CHEMBL: 449392
• Chemspider ID: 398744
• Wikipedia Title: Corilagin

CALCULATED PROPERTIES

• Acid pKa: 7.6285424
• H Acceptors: 15
• H Donor: 11
• LogD (pH = 5.5): 1.8180726
• LogD (pH = 7.4): 1.5891656
• Log P: 1.8212725
• Molar Refractivity: 143.2175 cm^3
• Polarizability: 55.593594 Å^3
• Polar Surface Area: 310.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false