A1BYZ
Summary
| Name: | Simvastatin |
| Synonyms: | (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 |
| Formula: | C25 H38 O5 |
| Formal charge: | 0 |
| Formula weight: | 418.566 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (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 |
| OpenEye OEToolkits | 3.1.0.0 | [(1~{S},3~{R},7~{S},8~{S},8~{a}~{R})-3,7-dimethyl-8-[2-[(2~{R},4~{R})-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethyl]-1,2,3,7,8,8~{a}-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(CC)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12 |
| InChI | InChI | 1.06 | 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 | InChI | 1.06 | RYMZZMVNJRMUDD-HGQWONQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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 |
| SMILES | CACTVS | 3.385 | CCC(C)(C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH]3C[CH](O)CC(=O)O3)[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C |
