Molecule ID: mol21271

SMILES: CCN(CC)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C

InChI: InChI=1S/C32H44N2O8/c1-7-34(8-2)12-14-39-33-22-15-21-28(3,4)41-23-16-24(35)38-18-31(21,23)20-9-11-29(5)25(19-10-13-37-17-19)40-27(36)26-32(29,42-26)30(20,22)6/h10,13,17,20-21,23,25-26H,7-9,11-12,14-16,18H2,1-6H3/b33-22-/t20-,21-,23-,25-,26+,29-,30-,31+,32+/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
9.17 Baltruschat ChEMBL 1 » 0
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Charge States and Microspecies Visualization