Chemical identity
CAS not listed · C34H52N5O9P
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-00943 |
|---|---|
| PubChem CID | 49777163 |
| Name | [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate; [(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methylphosphonic acid |
| CAS RN | Not listed |
| Molecular formula | C34H52N5O9P |
| Molecular weight | 705.78 g/mol |
| IUPAC name | [(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;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid |
| InChIKey | WFOQBMVGLKDOKN-GKGZPAPBSA-N |
![2D structure: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate; [(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methylphosphonic acid](/structures/pubchem/49777163/no-cas-1s-3r-7s-8s-8ar-8-2-2r-4r-4-hydroxy-6-oxo-tetrahydropyran-2-yl-ethyl-3-7-dimethyl-1-2-3-7--2d-structure-900.png)
Structure facts for this exact identity.
| Molecular formula | C34H52N5O9P |
|---|---|
| InChIKey | WFOQBMVGLKDOKN-GKGZPAPBSA-N |
| Ring count | 5 |
| Defined stereocentres | 8 |
| Unassigned stereocentres | 0 |
| SMILES | 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.C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O |
|---|---|
| InChI | InChI=1S/C25H38O5.C9H14N5O4P/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;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3;3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t15-,16-,18+,19+,20-,21-,23-;6-/m01/s1 |
The published structure contains 8 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.
These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
![2D structure: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate; [(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methylphosphonic acid](/structures/pubchem/49777163/no-cas-1s-3r-7s-8s-8ar-8-2-2r-4r-4-hydroxy-6-oxo-tetrahydropyran-2-yl-ethyl-3-7-dimethyl-1-2-3-7--2d-structure-300.png)
CAS Not listed
WFOQBMVGLKDOKN-GKGZPAPBSA-N
Current configuration
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.
These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.
| NDPS / RCS | NOT FOUND IN REVIEWED ENTRIES | No CAS number is available for an exact comparison. Generic and analogue entries were not evaluated. |
|---|---|---|
| SCOMET | NOT FOUND IN REVIEWED CAS ENTRIES | No CAS number is available for an exact comparison. Generic and analogue entries were not evaluated. |
Simvastatin
View API and impurity familyNo synonyms are listed.
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Names and machine-readable chemical identity properties.
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Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
Directorate General of Foreign Trade, Government of India. Used for the exact-compound India status shown on this page.