Tauroselcholic Acid

2-[[2-[(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]selanylacetyl]amino]ethanesulfonic acid

Also Known As: Tauroselcholic acid|SeHCAT|acido tauroselcolico|acide tauroselcholique|acidum tauroselcholicum|Tauroselcholic acid [INN:BAN]|TAUROSELCHOLIC ACID [INN]|Selenium homocholic acid taurine|TAUROSELCHOLIC ACID [WHO-DD]|(75)Seleno-homocholic acid-taurine|23-Seleno-25-homo-tauro-cholic acid|2-[[2-[(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]selanylacetyl]amino]ethanesulfonic acid|N-((((20S)-3alpha,7alpha,12alpha-Trihydroxy-20-methyl-5beta-pregnan-21-yl)selenyl)acetyl)taurine|N-((((20S)-3.ALPHA.,7.ALPHA.,12.ALPHA.-TRIHYDROXY-20-METHYL-5.BETA.-PREGNAN-21-YL)SELENYL)ACETYL)TAURINE|2-(2-{[(2S)-2-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aS)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]propyl]selanyl}acetamido)ethane-1-sulfonic acid|2-[[[[(20S)-3alpha,7alpha,12alpha-Trihydroxy-20-methyl-5beta-pregnan-21-yl]seleno]acetyl]amino]ethanesulfonic acid

Molecular Formula	C26H45NO7SSe
Molecular Weight	595.2082 g/mol
LogP	2.1287
Topological Polar Surface Area	144.16 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	6
Rotatable Bonds	8
Exact Mass	595.2082
Monoisotopic Mass	595.2082
Heavy Atoms	36
Complexity	917.96875

Chemical Identifiers

CAS Number	75018-71-2
SMILES	C[C@H](C[Se]CC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C