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simvastatin or [1S-[1.alpha.,3.alpha.,7.beta.,8.beta.(2S*,4S*),8.alpha.,.beta.]]-2,2-dimethylbutanoic acid 1,2,3,7,8,8.alpha.-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)-ethyl]-1-naphthalenyl ester

View entire compound with spectra: 1 MS (GC)

simvastatin or [1S-[1.alpha.,3.alpha.,7.beta.,8.beta.(2S*,4S*),8.alpha.,.beta.]]-2,2-dimethylbutanoic acid 1,2,3,7,8,8.alpha.-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)-ethyl]-1-naphthalenyl ester
SpectraBase Compound ID 49aNqrpB79I
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-RJDSDMDFSA-N
Mol Weight 418.6 g/mol
Molecular Formula C25H38O5
Exact Mass 418.271924 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BwIqt3gTv4G
Name simvastatin or [1S-[1.alpha.,3.alpha.,7.beta.,8.beta.(2S*,4S*),8.alpha.,.beta.]]-2,2-dimethylbutanoic acid 1,2,3,7,8,8.alpha.-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)-ethyl]-1-naphthalenyl ester
Alternate Name(s) (1S,3R,7S,8S)-8-{2-[(2S,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 2,2-Dimethylbutanoic acid[(1S,3R,7S,8S)-8-[2-[(4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ester 2,2-Dimethylbutyric acid[(1S,3R,7S,8S)-8-[2-[(4R)-4-hydroxy-6-keto-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ester [(1S,3R,7S,8S)-3,7-dimethyl-8-[2-[(4R)-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]2,2-dimethylbutanoate [(1S,3R,7S,8S)-8-[2-[(4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]2,2-dimethylbutanoate [(1S,3R,7S,8S)-8-[2-[(4R)-4-hydroxy-6-oxooxan-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)-8-[2-[(4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester [(1S,3R,7S,8S)-8-[2-[(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)-8-[2-[(4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate [(1S,3R,7S,8S)-3,7-dimethyl-8-[2-[(4R)-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
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Formula C25H38O5
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-RJDSDMDFSA-N
Molecular Weight 418.574 g/mol
SMILES O[C@]1(CC(OC(CC[C@@]2(C3C(C=C[C@@]2(C)[H])=C[C@@](C[C@@]3(OC(C(CC)(C)C)=O)[H])(C)[H])[H])C1)=O)[H]
SPLASH splash10-0ab9-2900000000-b35d02bce39269e2a9e5
Source of Spectrum CJ-1992-0-0
Wiley ID 1377321