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Elsibucol

CAT: 0013-GTR19194583-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19194583-01Size:1 mg
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Description
Elsibucol (AGI-1096) is a metabolically stable VCAM1 inhibitor with antioxidant and anti-inflammatory properties. It has been studied in models of atherosclerosis and transplant rejection, where it reduces oxidative stress, inflammation, and cholesterol to protect endothelial function following arterial injury.
CAS Number
216167-95-2
Product Name Alternative
Antioxidant, AGI1096, AGI-1096, AGI 1096, Elsibucol, VCAM1, UNII-O7T92N1Y8T
Field of Research
Metabolism Research, Signal Transduction
Purity
98.97% (May vary between batches)
Solubility
10% DMSO+90% Corn Oil:2.5 mg/mL (4.15 mM) ; DMSO:50 mg/mL (82.93 mM)
Smiles
O (CCCC (O) =O) C1=C (C (C) (C) C) C=C (SC (SC2=CC (C (C) (C) C) =C (O) C (C (C) (C) C) =C2) (C) C) C=C1C (C) (C) C
Molecular Formula
C35H54O4S2
Molecular Weight
602.93
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Elsibucol

Elsibucol is an alkylbenzene.

CAS Number216167-95-2
PubChem CID10218732
IUPAC Name4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butanoic acid
Molecular FormulaC35H54O4S2
Molecular Weight602.9
XLogP11.5
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count41
Formal Charge0
Complexity794
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OCCCC(=O)O)C(C)(C)C
InChI
InChI=1S/C35H54O4S2/c1-31(2,3)24-18-22(19-25(29(24)38)32(4,5)6)40-35(13,14)41-23-20-26(33(7,8)9)30(27(21-23)34(10,11)12)39-17-15-16-28(36)37/h18-21,38H,15-17H2,1-14H3,(H,36,37)
InChIKey
YHFUPQNXMNMQAK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Elsibucol
CAS: 216167-95-2
CID: 10218732
Formula: C35H54O4S2
MW: 602.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.9
XLogP311.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass602.34635255
Monoisotopic Mass602.34635255
Topological Polar Surface Area117 Ų
Heavy Atom Count41
Formal Charge0
Complexity794
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T31615-01Elsibucol

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