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内容: HPLC、MASS/LC-MS、1H NMR、FT-IR、含量、構造解析レポート（SER）、および製品に応じた追加分析データ。

[(1R,3R,4S,7S,8S)-4-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

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カタログ番号:	VE0026578
CAS番号:	N/A
分子式:	C25H38O6
分子量:	434.57 g/mol

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親薬物

Simvastatin

IUPAC名

[(1R,3R,4S,7S,8S)-4-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

SMILES

O=C(O[C@@H]1C[C@@H](C)[C@H](O)C2=C1[C@@H](CC[C@@H]3C[C@@H](O)CC(O3)=O)[C@@H](C)C=C2)C(C)(CC)C

InChI

InChI=1S/C25H38O6/c1-6-25(4,5)24(29)31-20-11-15(3)23(28)19-9-7-14(2)18(22(19)20)10-8-17-12-16(26)13-21(27)30-17/h7,9,14-18,20,23,26,28H,6,8,10-13H2,1-5H3/t14-,15+,16+,17+,18-,20+,23-/m0/s1

説明

(1R,3R,4S,7S,8S)-4-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate, an identified process-related impurity, displays a complex stereochemical motif with multiple hydroxyl and ketone functionalities that increase polarity and influence chromatographic retention. Analytical profiling by HPLC, LC-MS and 1H/13C NMR supports definitive structure confirmation and quantification, while chiral HPLC resolves stereoisomeric content. Typically generated from incomplete esterification or oxidative ring transformations during synthesis, this impurity can impact assay, purity and stability. Effective control strategies include optimized reaction conditions, targeted purification and validated in-process monitoring to ensure levels remain within defined specifications and to inform stability and formulation risk assessments.