2D structurePubChem CID 443326
Chemical identity
16-Hydroxytabersonine
CAS not listed · C21H24N2O3
01Identity
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-50926 |
|---|---|
| PubChem CID | 443326 |
| Name | 16-Hydroxytabersonine |
| CAS RN | Not listed |
| Molecular formula | C21H24N2O3 |
| Molecular weight | 352.4 g/mol |
| IUPAC name | methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate |
| InChIKey | FXUFRJQCBVSCRZ-ACRUOGEOSA-N |
02Structure identifiers
2D structurePubChem CID 443326
The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 3 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 3 |
|---|---|
| Unassigned stereocentres | 0 |
| Ring count | 5 |
| Secondary amines | 1 |
| Tertiary amines | 1 |
| N-methyl amine sites | 0 |
| SMILES | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC |
|---|---|
| InChI | Not listed |
| Formula from structure | C21H24N2O3 |
| Molecular weight from structure | 352.4 g/mol |
03Stereochemistry
The published structure contains 3 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres3Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 8Before 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.
04Possible N-nitroso structures
Calculated from the exact published structure. These are structural screening candidates, not confirmed impurities, formation predictions or analytical findings.
Matched amine site1 candidate
First calculated candidateUnverified identity
Candidate 1Direct secondary-amine nitrosation
- Matched site
- N atom 17
- Calculated formula
- C21H23N3O4
- Candidate SMILES
- CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)N(N=O)c1cc(O)ccc14)[C@@H]32
Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.
05India 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 | No CAS number is available for an exact comparison. |
|---|---|---|
| SCOMET | NO EXACT REVIEWED CAS MATCH | No CAS number is available for an exact comparison. |
| 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
06Names and relationships
Associated parent compound
No parent compound is listed.
Other names
No synonyms are listed.
07Documented 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.
08Sources
- S01PubChem compound record, CID 443326
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.