Molecule ID: mol19163

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(CC6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O

InChI: InChI=1S/C44H76N2O7/c1-11-50-37(40(7,8)49)29-20-27(2)34-35(52-29)36(47)42(10)31-13-12-30-39(5,6)32(14-15-43(30)25-44(31,43)17-16-41(34,42)9)53-33-24-45(18-19-51-33)21-28-22-46(23-28)26-38(3,4)48/h27-37,47-49H,11-26H2,1-10H3/t27-,29-,30+,31+,32+,33+,34+,35+,36+,37+,41-,42-,43-,44+/m1/s1

Experimental Macro pKa Values

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