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Sodium taurodehydrocholate(57011-24-2) IR2
Product NameSodium taurodehydrocholate
CAS57011-24-2
Molecular FormulaC26H38NNaO7S
Molecular Weight531.64
InChIInChI=1/C26H39NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16?,18-,19+,20+,24+,25+,26-;/s3
InChIKey RKSAYDXINPFQGF-JORBGVOMNA-M
Smiles[C@@]12([H])C(=O)CC3CC(=O)CC[C@]3(C)[C@@]1([H])CC(=O)[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CCC(=O)NCCS([O-])(=O)=O.[Na+] |&1:0,11,13,18,20,23,25,r|
