Tauroursodeoxycholic acid
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[edit] Description
RN given refers to (3alpha,5beta,7beta)-isomer
[edit] General Properties
*Molecular Weight
499.7
*Molecular Formula
C26H45NO6S
*IUPAC NAME
2-[[(4R)-4-[(3R,5S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
*Canonical Smiles
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
*Isomeric Smiles
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
[edit] PhysioChemical Properties
*Melting Point
*LogP
*Water Solubility