Simvastatin

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Systematic / 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-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate

ID: Reference3451

Other Names: Cholestat;
Coledis;
Colemin;
Corolin;
Denan ; more

Formula: C25H38O5

Class: Therapeutics/Prescription Drugs Endogenous Metabolites

Spectral Data

Simvastatin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 56
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 12/2/2015 6:42:17 AM
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Identificators

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
InChI Key RYMZZMVNJRMUDD-HGQWONQESA-N
Canonical SMILES CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
CAS 79902639
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Other Names Cholestat;
Coledis;
Colemin;
Corolin;
Denan;
Labistatin;
Lipex;
Lipovas;
Lodales;
Medipo;
Nivelipol;
Pantok;
Rechol;
Rendapid;
Simcard;
Simlup;
Simovil;
Simvacor;
Simvoget;
Sinvacor;
Sivastin;
Sivatin;
Sivinar;
Sorfox;
Sotovastin;
Starezin;
Starstat;
Starzoko;
Stasiva;
Staticor;
Statinal;
Stativer;
Synvinolin;
Vasotenal;
Velostatin;
Zocor;
Zocord;
Zorced;
(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-{2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl}-1-naphthalenyly-2,2-dimethyl butanoate ;
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate;
(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;
2,2-Dimethylbutanoic acid (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-{2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl}-1-naphthalenyl ester ;
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 ;
8-{2-[(2R,4R)-4-Hydroxy-6-oxo(2H-3,4,5-trihydropyran-2-yl)]ethyl}(1S,7S,8S,3R, 8aR)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthyl 2,2-dimethylbutanoate ;
Butanoic acid, 2,2-dimethyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-{2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl}-1-naphthalenyl ester

In Other Databases

ChemSpider 49179
ChEBI CHEBI:9150
PubChem 54454
DrugBank DB00641
KEGG D00434
Wikipedia Simvastatin
HMDb HMDB05007
ChemIDPlus 079902639