Molecule ID: mol16652
SMILES: CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChI: InChI=1S/C39H63NO8/c1-22-17-25(33(35(5,6)43)46-23(2)41)47-31-30(22)36(7)13-14-39-21-38(39)12-11-28(48-29-18-40(15-16-45-29)24-19-44-20-24)34(3,4)26(38)9-10-27(39)37(36,8)32(31)42/h22,24-33,42-43H,9-21H2,1-8H3/t22-,25-,26+,27+,28+,29+,30+,31+,32+,33+,36-,37-,38-,39+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.60 | Baltruschat ChEMBL | 1 » 0 |