Molecule ID: mol16651
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]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChI: InChI=1S/C36H59NO7/c1-20-17-22(30(32(5,6)40)42-21(2)38)43-28-27(20)33(7)13-14-36-19-35(36)12-11-25(44-26-18-37-15-16-41-26)31(3,4)23(35)9-10-24(36)34(33,8)29(28)39/h20,22-30,37,39-40H,9-19H2,1-8H3/t20-,22-,23+,24+,25+,26+,27+,28+,29+,30+,33-,34-,35-,36+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.70 | Baltruschat ChEMBL | 1 » 0 |