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

• ChemBase ID: 2906
• Molecular Formular: C41H32O26
• Molecular Mass: 940.67718
• Monoisotopic Mass: 940.11818114
• SMILES: Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41+/m1/s1
• InChIKey: QJYNZEYHSMRWBK-MCFNNGFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• Synonyms: Beta-1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose

Database IDs

• PubChem SID: 46508606; 160966353
• PubChem CID: 46936607

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4349327
• H Acceptors: 21
• H Donor: 15
• LogD (pH = 5.5): 4.9854827
• LogD (pH = 7.4): 4.6261144
• Log P: 4.9904804
• Molar Refractivity: 214.7469 cm^3
• Polarizability: 82.56463 Å^3
• Polar Surface Area: 444.18 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.43
• LOG S: -3.14
• Solubility (Water): 6.79e-01 g/l

DETAILS

DrugBank - DB03208

Drug information: experimental