2D structurePubChem CID 138393234
Identidad
Hydroxymethyl Simvastatin
No indicado · C26H40O6
01Identidad
| Lazychem ID | LC-16787 |
|---|---|
| CAS RN | No indicado |
| PubChem CID | 138393234 |
| Molecular formula | C26H40O6 |
| Molecular weight | 448.6 g/mol |
| IUPAC name | [(1S,3R,8S,8aR)-1-(hydroxymethyl)-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl] 2,2-dimethylbutanoate |
| InChIKey | FPUXRLQQFNQSBI-XEWBTUSXSA-N |
02Estructura y estereoquímica
2D structurePubChem CID 138393234
| SMILES | CCC(C)(C)C(=O)O[C@]1(C[C@H](C=C2[C@H]1[C@H](C(C=C2)C)CCC3C[C@H](CC(=O)O3)O)C)CO |
|---|---|
| InChI | No indicado |
03Stereochemistry
The published structure contains 5 defined and 2 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres5Structure assigned
Unassigned centres2Structure unspecified
Assignment statusPartially 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 en India
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Nombres y relaciones
API y fármaco de origen
Simvastatin
Impurezas y compuestos relacionadosNombres y relaciones
06Fuentes
- S01PubChem CID 138393234
Structure and machine-readable chemical identifiers.