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Chemical structure of INT-777 R-enantiomer

GC36319

INT-777 R-enantiomer

Also known as (2R,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-2-methylpentanoic acid

INT-777 R-enantiomer is the R-enantiomer of INT-777, with EC50 of 4·79 μM for TGR5, and less potent than INT-777

ChemicalCAS1198786-98-9MW450.65FormulaC27H46O5
CAS number
1198786-98-9
Molecular weight
450.65
Formula
C27H46O5
Solubility
DMSO： ≥ 100 mg/mL (221·90 mM)
InChIKey
NPBCMXATLRCCLF-VPYPQICLSA-N
Catalogue number
GC36319
Brand
GLPBIO
Computed properties PubChem CID 44605418 · XLogP 4.9 · TPSA 98 Ų · H-bond donors 4
XLogP
4.9
TPSA
98 Ų
H-bond donors
4
H-bond acceptors
5
Rotatable bonds
5
Heavy atoms
32

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

Computed descriptors from PubChem (CID 44605418), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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