Taurodehydrocholate

2-[[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

Also Known As: taurodehydrocholate|TAURODEHYDROCHOLIC ACID|TDHCA|Sodium taurodehydrocholate|Ursodeoxycholic acid impurity 52|HY-N9516|ST 24:4;O4;T|3,7,12-triketo-5beta-cholanoyl taurine|N-(3,7,12-trioxo-5beta-cholan-24-oyl)-taurine|3,7,12-Trioxo-N-(2-sulfoethyl)cholan-24-imidic acid|2-[[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid|3,7,12-Trioxo-N-(2-sulfoethyl)-5beta-cholan-24-imidic acid|2-[[3,7,12,24-Tetraoxo-5beta-cholan-24-yl]amino]ethanesulfonic acid|Ethanesulfonic acid, 2-(((5beta)-3,7,12,24-tetraoxocholan-24-yl)amino)-|2-[(4R)-4-[(1R,3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid|2-[(4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]ethanesulfonic acid|2-[[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonic acid

Molecular Formula	C26H39NO7S
Molecular Weight	509.24472 g/mol
LogP	2.99
Topological Polar Surface Area	134.68 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	6
Rotatable Bonds	7
Exact Mass	509.24472
Heavy Atoms	35
Complexity	1022.7

Chemical Identifiers

CAS Number	517-37-3
SMILES	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C