Molecule ID: mol30228
SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChI: InChI=1S/C42H56N4O12/c1-21-11-10-12-22(2)41(54)44-34-27(20-43-46-16-14-45(8)15-17-46)37(51)33-31(38(34)52)28(48)19-30-32(33)40(53)42(7,58-30)56-18-13-29(55-9)23(3)39(57-26(6)47)25(5)36(50)24(4)35(21)49/h10-13,18-21,23-25,29,35-36,39,48-52H,14-17H2,1-9H3,(H,44,54)/b11-10+,18-13+,22-12-,43-20+/t21-,23+,24+,25+,29-,35-,36+,39+,42-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.70 | AttenGpKa training set | 2 » 1 |
| 7.90 | AttenGpKa training set | -1 » -2 |