Molecule ID: mol19598
SMILES: CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2C(O)CCCC2O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
InChI: InChI=1S/C37H64N2O9/c1-9-32-23(4)17-21(2)13-14-28(40)22(3)18-26(15-16-38-34-29(41)11-10-12-30(34)42)36(25(6)31(43)20-33(44)47-32)48-37-35(45)27(39(7)8)19-24(5)46-37/h13-14,17,22-27,29-32,34-38,41-43,45H,9-12,15-16,18-20H2,1-8H3/b14-13-,21-17-/t22-,23+,24-,25+,26+,27+,29?,30?,31?,32-,34?,35-,36-,37+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.56 | Baltruschat ChEMBL | 2 » 1 |
| 9.31 | Baltruschat ChEMBL | 1 » 0 |