Chemical identity
CAS not listed · C33H49N3O8S
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-00945 |
|---|---|
| PubChem CID | 49777165 |
| 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; 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one |
| CAS RN | Not listed |
| Molecular formula | C33H49N3O8S |
| Molecular weight | 647.82 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;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one |
| InChIKey | NYMMNQMVEMMSHC-RRTXPXONSA-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; 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one](/structures/pubchem/49777165/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 | C33H49N3O8S |
|---|---|
| InChIKey | NYMMNQMVEMMSHC-RRTXPXONSA-N |
| Ring count | 5 |
| Defined stereocentres | 9 |
| 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.C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N |
|---|---|
| InChI | InChI=1S/C25H38O5.C8H11N3O3S/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;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3;1-2,6-7,12H,3-4H2,(H2,9,10,13)/t15-,16-,18+,19+,20-,21-,23-;6-,7+/m00/s1 |
The published structure contains 9 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; 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one](/structures/pubchem/49777165/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
NYMMNQMVEMMSHC-RRTXPXONSA-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.