114
Summary
| Name: | (3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]h eptanoic acid |
| Synonyms: | Hydrolyzed Compactin Hydrolyzed Mevastatin |
| Formula: | C23 H36 O6 |
| Formal charge: | 0 |
| Formula weight: | 408.528 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid |
| OpenEye OEToolkits | 1.7.6 | (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(O)CC(O)CCC2C(C=CC1=CCCC(OC(=O)C(C)CC)C12)C |
| InChI | InChI | 1.03 | InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | BOZILQFLQYBIIY-INTXDZFKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12 |
| SMILES | CACTVS | 3.370 | CC[CH](C)C(=O)O[CH]1CCC=C2C=C[CH](C)[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O |
