Mrv0541 02061413352D          

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M  END
> <ID>
CHEBI:9150

> <NAME>
simvastatin

> <DEFINITION>
A member of the class of hexahydronaphthalenes that is lovastatin in which the 2-methylbutyrate ester moiety has been replaced by a 2,2-dimethylbutyrate ester group. It is used as a cholesterol-lowering and anti-cardiovascular disease drug.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45577

> <SYNONYM>
Zocor; Simvastatinum; Simvastatine; Simvastatina; Simvastatin; MK-733; 2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one

> <IUPAC_NAME>
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate

> <INN>
simvastatin

> <FORMULA>
C25H38O5

> <MASS>
418.56620

> <MONOISOTOPIC_MASS>
418.27192

> <CHARGE>
0

> <SMILES>
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

> <INCHI>
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

> <INCHIKEY>
RYMZZMVNJRMUDD-HGQWONQESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4768037

> <CAS_REGISTRY_NUMBER>
79902-63-9

> <CHEMIDPLUS>
79902-63-9

> <DRUGBANK_ACCESSION>
DB00641

> <KEGG_DRUG_ACCESSION>
D00434

> <LINCS_ACCESSION>
LSM-2492

> <WIKIPEDIA_ACCESSION>
Simvastatin

> <PUBMED_CITATION>
11336576; 12827636; 14561068; 14691614; 14973129; 16144183; 17640385; 18199328; 18688862; 18936176; 22737247

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