Molecule ID: mol36052

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](CCNCC(O)CO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C

InChI: InChI=1S/C34H60N2O9/c1-9-30-22(4)14-20(2)10-11-28(39)21(3)15-25(12-13-35-18-26(38)19-37)33(24(6)29(40)17-31(41)44-30)45-34-32(42)27(36(7)8)16-23(5)43-34/h10-11,14,21-27,29-30,32-35,37-38,40,42H,9,12-13,15-19H2,1-8H3/b11-10+,20-14+/t21-,22+,23-,24+,25+,26?,27+,29?,30-,32-,33-,34+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.55 QSARToolbox 2 » 1
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Charge States and Microspecies Visualization