Molecule ID: mol37312

SMILES: O=C(O)CSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CSCC(=O)O)O[C@@H]7CSCC(=O)O)O[C@@H]6CSCC(=O)O)O[C@@H]5CSCC(=O)O)O[C@@H]4CSCC(=O)O)O[C@@H]3CSCC(=O)O

InChI: InChI=1S/C56H84O42S7/c57-22(58)8-99-1-15-43-29(71)36(78)50(85-15)93-44-16(2-100-9-23(59)60)87-52(38(80)31(44)73)95-46-18(4-102-11-25(63)64)89-54(40(82)33(46)75)97-48-20(6-104-13-27(67)68)91-56(42(84)35(48)77)98-49-21(7-105-14-28(69)70)90-55(41(83)34(49)76)96-47-19(5-103-12-26(65)66)88-53(39(81)32(47)74)94-45-17(3-101-10-24(61)62)86-51(92-43)37(79)30(45)72/h15-21,29-56,71-84H,1-14H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t15-,16-,17-,18-,19-,20-,21-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.00 QSARToolbox -2 » -3
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Charge States and Microspecies Visualization