Molecule ID: mol36051
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](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
InChI: InChI=1S/C36H64N2O8/c1-11-31-24(4)16-22(2)12-13-29(40)23(3)17-27(14-15-37-20-36(7,8)21-39)34(26(6)30(41)19-32(42)45-31)46-35-33(43)28(38(9)10)18-25(5)44-35/h12-13,16,23-28,30-31,33-35,37,39,41,43H,11,14-15,17-21H2,1-10H3/b13-12+,22-16+/t23-,24+,25-,26+,27+,28+,30?,31-,33-,34-,35+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.53 | QSARToolbox | 2 » 1 |