Molecule ID: mol17603

SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@H]2CCC(=O)N2)C(C)C)C(C)C)ccc1OC

InChI: InChI=1S/C30H51N3O6/c1-19(2)22(14-21-8-10-27(38-6)28(15-21)39-13-7-12-37-5)16-25(31)26(34)17-24(20(3)4)30(36)32-18-23-9-11-29(35)33-23/h8,10,15,19-20,22-26,34H,7,9,11-14,16-18,31H2,1-6H3,(H,32,36)(H,33,35)/t22-,23+,24-,25-,26-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.09 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization