2D structurePubChem CID 5361092
Identidade
Butorphanol
CAS 42408-82-2 · C21H29NO2
01Identidade
| Lazychem ID | LC-100731 |
|---|---|
| CAS RN | 42408-82-2 |
| PubChem CID | 5361092 |
| Molecular formula | C21H29NO2 |
| Molecular weight | 327.5 g/mol |
| IUPAC name | (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol |
| InChIKey | IFKLAQQSCNILHL-QHAWAJNXSA-N |
02Estrutura e estereoquímica
2D structurePubChem CID 5361092
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 |
|---|---|
| Ring count | 5 |
| Secondary amines | 0 |
| Tertiary amines | 1 |
| SMILES | C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O |
|---|---|
| InChI | Não indicado |
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.
04Estado na Índia
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Nomes e relações
API e fármaco de origem
Não indicado
Nomes e relações
- butorphanol
- Butorfanol
- 42408-82-2
- levo-BC-2627
- Butorphanolum
- (-)-17-(Cyclobutylmethyl)morphinan-3,14-diol
- Morphinan-3,14-diol, 17-(cyclobutylmethyl)-
- (-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan
- QV897JC36D
- CHEBI:3242
- DTXSID1022714
- (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
06Fontes
- S01PubChem CID 5361092
Structure and machine-readable chemical identifiers.