Molecule ID: mol37915
SMILES: COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(S(=O)(=O)O)=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
InChI: InChI=1S/C37H45NO15S/c1-15-11-10-12-16(2)36(46)38-26-30(43)24-23(31(44)34(26)54(47,48)49)25-33(20(6)29(24)42)53-37(8,35(25)45)51-14-13-22(50-9)17(3)32(52-21(7)39)19(5)28(41)18(4)27(15)40/h10-15,17-19,22,27-28,32,40-42H,1-9H3,(H,38,46)(H,47,48,49)/b11-10+,14-13+,16-12-
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.30 | QSARToolbox | -1 » -2 |