2D structurePubChem CID 176476958
Identidade
Simvastatin Impurity 16
Não indicado · C30H51NO5
01Identidade
| Lazychem ID | LC-28112 |
|---|---|
| CAS RN | Não indicado |
| PubChem CID | 176476958 |
| Molecular formula | C30H51NO5 |
| Molecular weight | 505.7 g/mol |
| IUPAC name | [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate |
| InChIKey | GTXCWVZVLSZOGK-ZNFHGHDDSA-N |
02Estrutura e estereoquímica
2D structurePubChem CID 176476958
| SMILES | CCCCN(C)C(=O)C[C@@H](C[C@@H](CC[C@H]1[C@H](C=CC2=C[C@@H](C[C@@H]([C@H]12)OC(=O)C(C)(C)CC)C)C)O)O |
|---|---|
| InChI | Não indicado |
03Stereochemistry
The published structure contains 7 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres7Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 128Before symmetry reduction
Published same-connectivity configurations
1 recordThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04Estado na Índia
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Nomes e relações
API e fármaco de origem
Simvastatin
Impurezas e compostos relacionadosNomes e relações
06Fontes
- S01PubChem CID 176476958
Structure and machine-readable chemical identifiers.