2D structurePubChem CID 75213076
Chemical identity
Simvastatin acyl-b-D-glucuronide
CAS 463962-56-3 · C31H48O12
01Identity
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-28094 |
|---|---|
| PubChem CID | 75213076 |
| Name | Simvastatin acyl-b-D-glucuronide |
| CAS RN | 463962-56-3 |
| Molecular formula | C31H48O12 |
| Molecular weight | 612.7 g/mol |
| IUPAC name | 6-[7-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| InChIKey | PBLYTKVVBICSHZ-UHFFFAOYSA-N |
02Structure identifiers
2D structurePubChem CID 75213076
The parsed structure contains 3 rings, includes aliphatic carbon. These statements are calculated from the published structure string.
| Defined stereocentres | 0 |
|---|---|
| Unassigned stereocentres | 12 |
| Ring count | 3 |
| Secondary amines | 0 |
| Tertiary amines | 0 |
| N-methyl amine sites | 0 |
| SMILES | CC1C=C2C(C(CCC(O)CC(CC(OC3OC(C(O)=O)C(O)C(O)C3O)=O)O)C(C)C=C2)([H])C(OC(C(C)(CC)C)=O)C1 |
|---|---|
| InChI | Not listed |
| Formula from structure | C31H48O12 |
| Molecular weight from structure | 612.7 g/mol |
03Stereochemistry
The published structure contains 0 defined and 12 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres0Structure assigned
Unassigned centres12Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 4,096Before 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 463962-56-3 has no exact match in the reviewed published schedule. |
|---|---|---|
| SCOMET | NO EXACT REVIEWED CAS MATCH | CAS 463962-56-3 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 75213076
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.