Molecule ID: mol21277
SMILES: CN(C)CCCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C
InChI: InChI=1S/C31H42N2O7/c1-28(2)21-14-23(32-38-12-7-11-33(5)6)30(4)20(31(21)18-37-25(34)16-24(31)40-28)8-10-29(3)22(30)15-26(35)39-27(29)19-9-13-36-17-19/h9,13,15,17,20-21,24,27H,7-8,10-12,14,16,18H2,1-6H3/b32-23-/t20-,21-,24-,27-,29+,30+,31+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.39 | Baltruschat ChEMBL | 1 » 0 |