Molecule ID: mol19593

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](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C

InChI: InChI=1S/C37H67N3O7/c1-12-33-26(4)20-24(2)14-15-31(41)25(3)21-29(16-19-40(11)18-13-17-38(7)8)36(28(6)32(42)23-34(43)46-33)47-37-35(44)30(39(9)10)22-27(5)45-37/h14-15,20,25-30,32-33,35-37,42,44H,12-13,16-19,21-23H2,1-11H3/b15-14-,24-20-/t25-,26+,27-,28+,29+,30+,32?,33-,35-,36-,37+/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.45 Baltruschat ChEMBL 3 » 2
8.43 Baltruschat ChEMBL 3 » 2
9.77 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization