2D structurePubChem CID 169439687
Chemical identity
Fingolimod monoester Impurity A
CAS 882691-14-7 · C21H35NO3
01Identity
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-15314 |
|---|---|
| PubChem CID | 169439687 |
| Name | Fingolimod monoester Impurity A |
| CAS RN | 882691-14-7 |
| Molecular formula | C21H35NO3 |
| Molecular weight | 349.52 g/mol |
| IUPAC name | ethyl 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoate |
| InChIKey | IVKKQCUREABPQV-UHFFFAOYSA-N |
02Structure identifiers
2D structurePubChem CID 169439687
Structure facts for this exact identity.
| Molecular formula | C21H35NO3 |
|---|---|
| InChIKey | IVKKQCUREABPQV-UHFFFAOYSA-N |
| Ring count | 1 |
| Defined stereocentres | 0 |
| Unassigned stereocentres | 1 |
| SMILES | CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)OCC)N |
|---|---|
| InChI | InChI=1S/C21H35NO3/c1-3-5-6-7-8-9-10-18-11-13-19(14-12-18)15-16-21(22,17-23)20(24)25-4-2/h11-14,23H,3-10,15-17,22H2,1-2H3 |
03Stereochemistry
The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.
Defined stereocentres02D structure
Unassigned stereocentres12D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before 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 | NOT FOUND IN REVIEWED ENTRIES | CAS 882691-14-7 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated. |
|---|---|---|
| SCOMET | NOT FOUND IN REVIEWED CAS ENTRIES | CAS 882691-14-7 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated. |
- Narcotic Drugs and Psychotropic Substances Act, 1985, ScheduleDepartment of Revenue, Government of India · source version 1985-09-16
- Controlled-substances notifications and amendmentsDepartment of Revenue, Government of India · source version 2026-03-11
- Appendix 3, SCOMET ListDirectorate General of Foreign Trade, Government of India · source version 2024-09-02
05Names and relationships
Associated parent compound
Fingolimod
View API and impurity familyOther names
- Ethyl 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoate
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 169439687
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.