Molecule ID: mol21269
SMILES: CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)/C(=N\OCCN2CCCCC2)C[C@@H]13
InChI: InChI=1S/C33H44N2O8/c1-29(2)22-16-23(34-40-15-13-35-11-6-5-7-12-35)31(4)21(32(22)19-39-25(36)17-24(32)42-29)8-10-30(3)26(20-9-14-38-18-20)41-28(37)27-33(30,31)43-27/h9,14,18,21-22,24,26-27H,5-8,10-13,15-17,19H2,1-4H3/b34-23-/t21-,22-,24-,26-,27+,30-,31-,32+,33+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.87 | Baltruschat ChEMBL | 1 » 0 |