Molecule ID: mol19147

SMILES: CCO[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]5CN(C6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O

InChI: InChI=1S/C40H68N2O6/c1-10-45-34(36(5,6)44)26-19-24(2)31-32(47-26)33(43)38(8)28-12-11-27-35(3,4)29(13-14-39(27)23-40(28,39)16-15-37(31,38)7)48-30-22-42(17-18-46-30)25-20-41(9)21-25/h24-34,43-44H,10-23H2,1-9H3/t24-,26-,27+,28+,29+,30+,31+,32+,33+,34+,37-,38-,39-,40+/m1/s1

Experimental Macro pKa Values

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