| CAS Number | 216168-45-5 |
| Catalog Number | AG00C2AF(AGN-PC-0QY6W8) |
| Chemical Name | Probucol Disuccinate |
| IUPAC Name | 4-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-(3-carboxypropanoyloxy)phenyl]sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid |
| InChI | InChI=1S/C39H56O8S2/c1-35(2,3)25-19-23(20-26(36(4,5)6)33(25)46-31(44)17-15-29(40)41)48-39(13,14)49-24-21-27(37(7,8)9)34(28(22-24)38(10,11)12)47-32(45)18-16-30(42)43/h19-22H,15-18H2,1-14H3,(H,40,41)(H,42,43) |
| InChI Key | GDMOONAMTVOJQU-UHFFFAOYSA-N |
| MDL Number | MFCD31657269 |
| Molecular Formula | C39H56O8S2 |
| Molecular Weight | 716.9871 |
| SMILES | CC(C)(SC1=CC(=C(C(=C1)C(C)(C)C)OC(CCC(=O)O)=O)C(C)(C)C)SC1=CC(=C(C(=C1)C(C)(C)C)OC(CCC(=O)O)=O)C(C)(C)C |
| Synonyms | Probucol Disuccinate,
216168-45-5,
CHEMBL313325,
SCHEMBL8100563,
BDBM50117531,
Succinic acid mono-(2,6-di-tert-butyl-4-{1-[3,5-di-tert-butyl-4-(3-carboxy-propionyloxy)-phenylsulfanyl]-1-methyl-ethylsulfanyl}-phenyl) ester,
CID9961854,
CID 9961854,
|
| Complexity | 1020 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 716.342g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 49 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 716.989g/mol |
| Monoisotopic Mass | 716.342g/mol |
| Rotatable Bond Count | 18 |
| Topological Polar Surface Area | 178A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 10.4 |
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Certificate of Analysis
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