3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoate

• ChemBase ID: 129743
• Molecular Formular: C41H30O26
• Molecular Mass: 938.6613
• Monoisotopic Mass: 938.10253108
• SMILES: C1C2C(C(C(C(O2)OC(=O)c2cc(c(c(c2)O)O)O)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
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)O)OC1C(OC(=O)c2cc(O)c(c(c2)O)O)C(OC2C1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2
• InChIKey: JCGHAEBIBSEQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^2,^7.0^1^0,^1^5]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: tellimagrandin II
• Synonyms: Tellimagrandin II; Eugeniin; Tellimagrandin II

Database IDs

• CAS Number: 58970-75-5
• PubChem SID: 162224032
• PubChem CID: 151590; 442679
• CHEBI ID: 4916
• CHEMBL: 450745
• Wikipedia Title: Tellimagrandin_II

CALCULATED PROPERTIES

• Acid pKa: 7.291766
• H Acceptors: 21
• H Donor: 15
• LogD (pH = 5.5): 4.257517
• LogD (pH = 7.4): 3.7819226
• 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