Molecule ID: mol19605
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](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
InChI: InChI=1S/C39H70N4O8/c1-12-34-26(4)20-24(2)14-15-32(44)25(3)21-30(16-19-42(10)17-13-18-43(11)38(48)29(7)40)37(28(6)33(45)23-35(46)50-34)51-39-36(47)31(41(8)9)22-27(5)49-39/h14-15,20,25-31,33-34,36-37,39,45,47H,12-13,16-19,21-23,40H2,1-11H3/b15-14-,24-20-/t25-,26+,27-,28+,29+,30+,31+,33?,34-,36-,37-,39+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.03 | Baltruschat ChEMBL | 3 » 2 |
| 8.53 | Baltruschat ChEMBL | 3 » 2 |
| 9.16 | Baltruschat ChEMBL | 1 » 0 |