| SpectraBase Compound ID | 7r810LTxGwF |
|---|---|
| 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 |
| Mol Weight | 418.6 g/mol |
| Molecular Formula | C25H38O5 |
| Exact Mass | 418.271924 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | B0YACGc9aXz |
|---|---|
| Name | Simvastatin |
| Alternate Name(s) | 2,2-Dimethylbutanoic acid [(1S,3R,7S,8S,8aR)-8-[2-[(2R,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,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-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| 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-HGQWONQESA-N |
| Molecular Weight | 418.574 g/mol |
| SMILES | O[C@]1(CC(O[C@](CC[C@@]2([C@@]3(C(C=C[C@@]2(C)[H])=C[C@@](C[C@@]3(OC(C(CC)(C)C)=O)[H])(C)[H])[H])[H])(C1)[H])=O)[H] |
| SPLASH | splash10-000b-0790000000-abc0158f58c9e6dc8cbc |
| Source of Spectrum | O-36-60-0 |
| Wiley ID | 848732 |