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Chemical structure of BAR501 Impurity

GC18313

BAR501 Impurity

Also known as (3R,5S,6S,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

BAR501 impurity is an impurity found in the preparation of BAR501 that acts as an agonist of the G protein-coupled bile acid-activated receptor (GP-BAR1)

ChemicalCAS1632118-70-7MW406.6FormulaC26H46O3
CAS number
1632118-70-7
Molecular weight
406.6
Formula
C26H46O3
Solubility
DMSO ： ≥ 50 mg/mL (122·96 mM)
InChIKey
DQBAHTQWQZRMFH-GRVUFFLBSA-N
Catalogue number
GC18313
Brand
GLPBIO
Computed properties PubChem CID 101886306 · XLogP 5.9 · TPSA 60.7 Ų · H-bond donors 3
XLogP
5.9
TPSA
60.7 Ų
H-bond donors
3
H-bond acceptors
3
Rotatable bonds
5
Heavy atoms
29

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)CCCO)C)C)O

Computed descriptors from PubChem (CID 101886306), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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