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Ent-Ezetimibe

CAT: 0013-GTR19176737-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19176737-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Ezetimibe is a potent cholesterol absorption inhibitor that acts by blocking the Niemann-Pick C1-like1 (NPC1L1) protein and also functions as an Nrf2 activator. Its RRS-enantiomer, ent-Ezetimibe (ent-SCH 58235), is used in research to study sterol transport and oxidative stress pathways in vitro and in vivo.
CAS Number
1376614-99-1
Product Name Alternative
Drug Metabolite, Inhibitor, inhibit, entEzetimibe, ent-Ezetimibe, ent-SCH 58235, ent-SCH58235, ent-SCH-58235, ent Ezetimibe, RRS-enantiomer
Field of Research
Immunology & Inflammation; Pharmacology & Drug Discovery, Metabolism Research
Purity
98.30% (May vary between batches)
Solubility
DMSO:60 mg/mL (146.55 mM)
Smiles
C (C[C@@H] (O) C1=CC=C (F) C=C1) [C@H]2[C@@H] (N (C2=O) C3=CC=C (F) C=C3) C4=CC=C (O) C=C4
Molecular Formula
C24H21F2NO3
Molecular Weight
409.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3S,4R)-1-(4-Fluorophenyl)-3-((R)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one
CAS Number1376614-99-1
PubChem CID69281225
IUPAC Name(3S,4R)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
Molecular FormulaC24H21F2NO3
Molecular Weight409.4
XLogP4
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity567
SMILES
C1=CC(=CC=C1[C@H]2[C@@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@H](C4=CC=C(C=C4)F)O)O
InChI
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m0/s1
InChIKey
OLNTVTPDXPETLC-ZRBLBEILSA-N
Chemical Structure
2D Structure
2D structure of (3S,4R)-1-(4-Fluorophenyl)-3-((R)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one
CAS: 1376614-99-1
CID: 69281225
Formula: C24H21F2NO3
MW: 409.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass409.14894986
Monoisotopic Mass409.14894986
Topological Polar Surface Area60.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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