2D structurePubChem CID 129697429
API and parent drug
Dihydroergotamine
CAS not listed · C33H37N5O5 · 0 related records
01API identity and structure
2D structurePubChem CID 129697429
The parsed structure contains 8 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres. These statements are calculated from the published structure string.
| API / medicine name | Dihydroergotamine |
|---|---|
| CAS RN | Not listed |
| PubChem CID | 129697429 |
| Molecular formula | C33H37N5O5 |
| Molecular weight | 583.7 g/mol |
| IUPAC name | (6aR,9R)-N-(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9,10,11-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Defined stereocentres | 2 |
| Unassigned stereocentres | 5 |
| SMILES | CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CC6=C7C=CC=C8C7C(=CN8)C[C@H]6N(C5)C |
|---|---|
| InChI | Not listed |
| InChIKey | BNYVFGBZUAZERR-BNZNLQPBSA-N |
02Stereochemistry
The published structure contains 2 defined and 5 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres2Structure assigned
Unassigned centres5Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 128Before 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.
03Structural nitrosamine screen
This is a structure-only screen for the API. It does not predict manufacturing conditions, nitrite exposure, reaction kinetics or analytical results.
Direct N-nitroso substructure search.
A detected secondary amine is a structural alert that requires process-specific assessment.
N-dealkylation can be relevant to impurity pathway assessment. A methyl group elsewhere in the molecule is not treated as a nitrosamine alert.
Interpretation: Formation potential cannot be concluded from structure alone. Review the synthesis, recovered solvents, amine reagents, nitrite sources, pH, temperature and purge controls.
04India status for this compound
The result below applies only to this exact compound identity and CAS number.
| NDPS / RCS | NO EXACT MATCH FOUND | No exact match for this compound is present in the reviewed record. Confirm against the current official schedule before making a regulatory decision. |
|---|---|---|
| SCOMET | NO EXACT CAS MATCH FOUND | No CAS number is available for an exact comparison. |
| Review date | 2026-08-01 | Check the current official instruments for the material, activity and date in question. |
- Narcotic Drugs and Psychotropic Substances Act, 1985, ScheduleDepartment of Revenue, Government of India
- Controlled-substances notifications and amendmentsDepartment of Revenue, Government of India
- Appendix 3, SCOMET ListDirectorate General of Foreign Trade, Government of India
06Sources
- S01PubChem compound record, CID 129697429
Structure, identifiers and machine-readable properties for the API identity.
- S02NCBI website and molecular data policies
Reuse policy for NCBI molecular data. Vendor descriptions and contributed narrative text are not reproduced.
- S03Lazychem chemical records
Parent-family links are exact normalized matches to the supplied parent field. Structural alerts are calculated from the published API structure.