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Chemical structure of Tauro-Obeticholic Acid

GC44998

Tauro-Obeticholic Acid

Also known as 2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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

Tauro-obeticholic acid is a taurine-conjugated form of obeticholic acid, which is a farnesoid X receptor (FXR) agonist and semisynthetic derivative of chenodeoxycholic acid

ChemicalCAS863239-61-6MW527.8FormulaC28H49NO6S
CAS number
863239-61-6
Molecular weight
527.8
Formula
C28H49NO6S
Solubility
DMSO： soluble,Methanol： soluble,Water： soluble
InChIKey
JEZXQTZLWHAKAC-NQGMLVFVSA-N
Catalogue number
GC44998
Brand
GLPBIO
Computed properties PubChem CID 122201312 · XLogP 4.3 · TPSA 132 Ų · H-bond donors 4
XLogP
4.3
TPSA
132 Ų
H-bond donors
4
H-bond acceptors
6
Rotatable bonds
8
Heavy atoms
36

SMILES CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)NCCS(=O)(=O)O)C)C)O

Computed descriptors from PubChem (CID 122201312), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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