2D structurePubChem CID 71315349
2,3-Dehydro Simvastatin Acid (Sodium Salt)
CAS 393825-04-2
CBQDOHYZGFYLBS-GLWBTXGSSA-M
Current configuration
Chemical identity
2,3-Dehydro Simvastatin Acid (Sodium Salt)
CAS 393825-04-2 · C25H37NaO5
01Identity
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-02156 |
|---|---|
| PubChem CID | 71315349 |
| Name | 2,3-Dehydro Simvastatin Acid (Sodium Salt) |
| CAS RN | 393825-04-2 |
| Molecular formula | C25H37NaO5 |
| Molecular weight | 440.5 g/mol |
| IUPAC name | sodium (E,5S)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate |
| InChIKey | CBQDOHYZGFYLBS-GLWBTXGSSA-M |
02Structure identifiers
2D structurePubChem CID 71315349
The parsed structure contains 2 rings, includes aliphatic carbon, has 6 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 6 |
|---|---|
| Unassigned stereocentres | 0 |
| Ring count | 2 |
| Secondary amines | 0 |
| Tertiary amines | 0 |
| N-methyl amine sites | 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](C/C=C/C(=O)[O-])O)C.[Na+] |
|---|---|
| InChI | Not listed |
| Formula from structure | C25H37NaO5 |
| Molecular weight from structure | 440.5 g/mol |
03Stereochemistry
The published structure contains 6 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres6Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 64Before 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.
04India status for this compound
These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.
| NDPS / RCS | NO EXACT MATCH FOUND | CAS 393825-04-2 has no exact match in the reviewed published schedule. |
|---|---|---|
| SCOMET | NO EXACT REVIEWED CAS MATCH | CAS 393825-04-2 has no exact match in the reviewed SCOMET list. |
| Review date | 2026-08-01 | Recheck the current official instruments for the material, concentration, activity and date in question. |
- Narcotic Drugs and Psychotropic Substances Act, 1985, ScheduleDepartment of Revenue, Government of India · reviewed 2026-08-01
- Controlled-substances notifications and amendmentsDepartment of Revenue, Government of India · reviewed 2026-08-01
- Appendix 3, SCOMET ListDirectorate General of Foreign Trade, Government of India · reviewed 2026-08-01
05Names and relationships
Associated parent compound
Simvastatin
View API and impurity familyOther names
No synonyms are listed.
06Documented history
Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.
No dated history available
No verified discovery, first report, occurrence, use or issue event is currently available for this identity.
07Sources
- S01PubChem compound record, CID 71315349
Names and machine-readable chemical identity properties.
- S02NCBI website and molecular data policies
Reuse policy for NCBI molecular data. This page does not reproduce vendor descriptions or contributed narrative text.
- S03Narcotic Drugs and Psychotropic Substances Act, 1985, Schedule
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S04Controlled-substances notifications and amendments
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S05Appendix 3, SCOMET List
Directorate General of Foreign Trade, Government of India. Used for the exact-compound India status shown on this page.