Probucol-(propyl-[13C3])

Category	Virus Protease
CAS	1173019-29-8
Description	Probucol-(propyl-[13C3]) is a labelled analogue of Probucol which can enhance selective uptake of HDL-associated cholesteryl esters.

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Synonyms	Probucol-[13C3]
IUPAC Name	2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl(1,2,3-13C3)propan-2-ylsulfanyl]phenol
Molecular Weight	519.82
Molecular Formula	C28[13C]3H48O2S2
Canonical SMILES	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
InChI	InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3/i13+1,14+1,31+1
InChIKey	FYPMFJGVHOHGLL-DGVNISHSSA-N
Purity	98% by CP; 99% atom 13C
Density	1.1±0.1 g/cm3
Solubility	In vitro: 10 mM in DMSO
Appearance	Solid
Storage	−20°C
Complexity	583
Exact Mass	519.31963762
Index Of Refraction	1.574
In Vitro	Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and Metabolic profiles of drugs.
Target	Virus Protease
XLogP3-AA	11.3