SIM
Summary
| Name: | Simvastatin acid |
| Synonyms: | DIMETHYL-COMPACTIN |
| Formula: | C25 H40 O6 |
| Formal charge: | 0 |
| Formula weight: | 436.582 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoic acid |
| OpenEye OEToolkits | 1.6.1 | (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(OC(=O)C(C)(C)CC)C12)C)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12 |
| SMILES | CACTVS | 3.352 | CCC(C)(C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | 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](C[C@H](CC(=O)O)O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | XWLXKKNPFMNSFA-HGQWONQESA-N |
