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CAMOBUCOL

CAS No.:
216167-92-9
Catalog Number:
AG00BGEJ
Molecular Formula:
C33H50O4S2
Molecular Weight:
574.8777
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Product Description
Catalog Number:
AG00BGEJ
Chemical Name:
CAMOBUCOL
CAS Number:
216167-92-9
Molecular Formula:
C33H50O4S2
Molecular Weight:
574.8777
MDL Number:
MFCD09954111
IUPAC Name:
2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]acetic acid
InChI:
InChI=1S/C33H50O4S2/c1-29(2,3)22-15-20(16-23(27(22)36)30(4,5)6)38-33(13,14)39-21-17-24(31(7,8)9)28(37-19-26(34)35)25(18-21)32(10,11)12/h15-18,36H,19H2,1-14H3,(H,34,35)
InChI Key:
FGBGXESDYFKUFX-UHFFFAOYSA-N
SMILES:
OC(=O)COc1c(cc(cc1C(C)(C)C)SC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C)C(C)(C)C
UNII:
FZ7798X3IR
Properties
Complexity:
764  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
574.315g/mol
Formal Charge:
0
Heavy Atom Count:
39  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
574.879g/mol
Monoisotopic Mass:
574.315g/mol
Rotatable Bond Count:
11  
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.3  
Literature
Title Journal
AGIX-4207 [2-[4-[[1-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenoxy]acetic acid], a novel antioxidant and anti-inflammatory compound: cellular and biochemical characterization of antioxidant activity and inhibition of redox-sensitive inflammatory gene expression. The Journal of pharmacology and experimental therapeutics 20050501
Discovery of novel phenolic antioxidants as inhibitors of vascular cell adhesion molecule-1 expression for use in chronic inflammatory diseases. Journal of medicinal chemistry 20041202
Properties