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CHEBI:8884 - rocuronium
| Formula | C32H53N2O4 |
| Net Charge | +1 |
| Average Mass | 529.786 |
| Monoisotopic Mass | 529.39998 |
| SMILES | [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@@H]([N+]5(CC=C)CCCC5)C[C@@]34[H])[C@@]1(C)C[C@H](N1CCOCC1)[C@@H](O)C2 |
| InChI | InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 |
| InChIKey | YXRDKMPIGHSVRX-OOJCLDBCSA-N |
| Wikipedia |
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| Roles Classification |
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| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | drug allergen Any drug which causes the onset of an allergic reaction. analgesic An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms. |
| Applications: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. neuromuscular agent A drug used for its actions on skeletal muscle. muscle relaxant A drug used to produce muscle relaxation (excepting neuromuscular blocking agents). Its primary clinical and therapeutic use is the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. Also used for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in multiple sclerosis. renoprotective agent Any compound that is able to prevent damage to the kidneys. antidote to organophosphate poisoning A role borne by a molecule that acts to counteract or neutralise the deleterious effects of organophosphates or acetylcholinesterase inhibitors (nerve agents). cardiovascular drug A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume. drug allergen Any drug which causes the onset of an allergic reaction. analgesic An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| rocuronium (CHEBI:8884) has parent hydride 5α-androstane (CHEBI:28859) |
| rocuronium (CHEBI:8884) has role analgesic (CHEBI:35480) |
| rocuronium (CHEBI:8884) has role antidote to organophosphate poisoning (CHEBI:90753) |
| rocuronium (CHEBI:8884) has role antineoplastic agent (CHEBI:35610) |
| rocuronium (CHEBI:8884) has role cardiovascular drug (CHEBI:35554) |
| rocuronium (CHEBI:8884) has role drug allergen (CHEBI:88188) |
| rocuronium (CHEBI:8884) has role muscle relaxant (CHEBI:51371) |
| rocuronium (CHEBI:8884) has role neuromuscular agent (CHEBI:51372) |
| rocuronium (CHEBI:8884) has role renoprotective agent (CHEBI:231911) |
| rocuronium (CHEBI:8884) is a 3α-hydroxy steroid (CHEBI:36835) |
| rocuronium (CHEBI:8884) is a acetate ester (CHEBI:47622) |
| rocuronium (CHEBI:8884) is a androstane (CHEBI:35509) |
| rocuronium (CHEBI:8884) is a morpholines (CHEBI:38785) |
| rocuronium (CHEBI:8884) is a quaternary ammonium ion (CHEBI:35267) |
| rocuronium (CHEBI:8884) is a tertiary amino compound (CHEBI:50996) |
| Incoming Relation(s) |
| rocuronium bromide (CHEBI:8885) has part rocuronium (CHEBI:8884) |
| IUPAC Name |
|---|
| (2β,3α,5α,16β,17β)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane |
| Synonyms | Source |
|---|---|
| Rocuronium | ChEMBL |
| Rocuronium cation | ChEMBL |
| Rocuronium ion | ChEMBL |
| Manual Xrefs | Databases |
|---|---|
| 2396 | DrugCentral |
| C07556 | KEGG COMPOUND |
| DB00728 | DrugBank |
| Rocuronium | Wikipedia |
| Registry Numbers | Sources |
|---|---|
| Reaxys:7155288 | Reaxys |
| CAS:143558-00-3 | KEGG COMPOUND |
| CAS:143558-00-3 | ChemIDplus |
| Citations |
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