(1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-22,23-bis(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate

• ChemBase ID: 129180
• Molecular Formular: C41H30O26
• Molecular Mass: 938.6613
• Monoisotopic Mass: 938.10253108
• SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c2cc(c(c(c2c2c(c(c(cc2C(=O)O1)O)O)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)[C@@H]2OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O
• InChI: InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1
• InChIKey: DPBVYZVSXAZMAY-UUUCSUBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-22,23-bis(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0^4,^9.0^1^0,^1^5]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: (1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-22,23-bis(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0^4,^9.0^1^0,^1^5]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate
• Synonyms: 1,2,4-tri-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-β-D-glucose; Punicafolin

Database IDs

• CAS Number: 88847-11-4
• PubChem SID: 162223477
• PubChem CID: 5320800
• CHEMBL: 507308
• Wikipedia Title: Punicafolin

CALCULATED PROPERTIES

• Acid pKa: 7.291758
• H Acceptors: 21
• H Donor: 15
• LogD (pH = 5.5): 4.257517
• LogD (pH = 7.4): 3.7819178
• Log P: 4.2644596
• Molar Refractivity: 213.8251 cm^3
• Polarizability: 83.10791 Å^3
• Polar Surface Area: 444.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false