2D structurePubChem CID 39765
Identità
Vecuronium
CAS 86029-43-8 · C34H57N2O4+
01Identità
| Lazychem ID | LC-101304 |
|---|---|
| CAS RN | 86029-43-8 |
| PubChem CID | 39765 |
| Molecular formula | C34H57N2O4+ |
| Molecular weight | 557.8 g/mol |
| IUPAC name | [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| InChIKey | BGSZAXLLHYERSY-XQIGCQGXSA-N |
02Struttura e stereochimica
2D structurePubChem CID 39765
The parsed structure contains 6 rings, includes aliphatic carbon, has 10 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 10 |
|---|---|
| Ring count | 6 |
| Secondary amines | 0 |
| Tertiary amines | 1 |
| SMILES | CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C |
|---|---|
| InChI | Non indicato |
03Stereochemistry
The published structure contains 10 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres10Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 1,024Before 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.
04Stato in India
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Nomi e relazioni
API e farmaco progenitore
Non indicato
Nomi e relazioni
- Vecuronium
- 86029-43-8
- Vecuronium cation
- Vecuronium ion
- CHEBI:9939
- [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-
- DTXSID1044146
- 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium
- RefChem:56988
- DTXCID9024146
- 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methylpiperidinium
06Fonti
- S01PubChem CID 39765
Structure and machine-readable chemical identifiers.