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Simvastatin Dimer Impurity

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CATAPS476305245A
CAS476305-24-5
Structure
Synonyms1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-, (2R,4R)-2-[2-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-2,6-dimethyl-1-naphthalenyl]ethyl]tetrahydro-6-oxo-2H-pyran-4-yl ester, (βR,δR,1S,2S,6R,8S,8aR)-
IUPAC Name[(2R,4R)-2-[2-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
Molecular Weight837.13
Molecular FormulaC50H76O10
Canonical SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H]3C[C@@H](CC[C@H]4[C@@H](C)C=CC5=C[C@H](C)C[C@H](OC(=O)C(C)(C)CC)[C@H]45)OC(=O)C3)[C@@H]12
InChIInChI=1S/C50H76O10/c1-11-49(7,8)47(55)59-41-23-29(3)21-33-15-13-31(5)39(45(33)41)19-17-35(51)25-36(52)26-43(53)58-38-27-37(57-44(54)28-38)18-20-40-32(6)14-16-34-22-30(4)24-42(46(34)40)60-48(56)50(9,10)12-2/h13-16,21-22,29-32,35-42,45-46,51-52H,11-12,17-20,23-28H2,1-10H3/t29-,30-,31-,32-,35+,36+,37+,38+,39-,40-,41-,42-,45-,46-/m0/s1
Accurate Mass836.5438
FormatNeat
Size10MG
Storage Conditions-86°C
SubcategoryImpurity standards, Statins and related drugs, Chiral molecules
TypeImpurity
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  • Verification code
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