Molecule ID: mol32905
SMILES: CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@@]45CCN4CC=C[C@@](CC)(C45)[C@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1
InChI: InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37?,38?,39-,42+,43-,44-,45+,46+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.03 | OCHEM | 3 » 2 |
| 6.94 | OCHEM | 2 » 1 |