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Chemical structure of BSH-IN-1

GC60667

BSH-IN-1

Also known as (5R)-5-[(3R,5S,7R,8R,9S,10S,13R,14S,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]-1-fluorohexan-2-one

An inhibitor of bile salt hydrolases

ChemicalCAS2553217-91-5MW408.59FormulaC25H41FO3
CAS number
2553217-91-5
Molecular weight
408.59
Formula
C25H41FO3
Solubility
DMSO： 10 mM
InChIKey
XDVGNIBMZHDZLL-GDQMVUAZSA-N
Catalogue number
GC60667
Brand
GLPBIO
Computed properties PubChem CID 145713829 · XLogP 5.5 · TPSA 57.5 Ų · H-bond donors 2
XLogP
5.5
TPSA
57.5 Ų
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
5
Heavy atoms
29

SMILES C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

Computed descriptors from PubChem (CID 145713829), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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