rocuronium   

GtoPdb Ligand ID: 4003

Synonyms: Esmeron® | ORG-9426 | Zemuron®
rocuronium is an approved drug (FDA (2008))
Compound class: Synthetic organic
Comment: Approved as rocuronium bromide.
The neuromuscular blockade induced by rocuronium can be reversed by administering the selective relaxant binding agent (SRBA) sugammadex (PubChem CID 6918584, a.k.a. Bridion®, Org 25969).
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 59
Molecular weight 529.4
XLogP 5.03
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES C=CC[N+]1(CCCC1)C1CC2C(C1OC(=O)C)(C)CCC1C2CCC2C1(C)CC(C(C2)O)N1CCOCC1
Isomeric SMILES C=CC[N+]1(CCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1
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
InChI Key YXRDKMPIGHSVRX-OOJCLDBCSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (2008))
IUPAC Name
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium
International Nonproprietary Names
INN number INN
6864 rocuronium bromide
Synonyms
Esmeron® | ORG-9426 | Zemuron®
Comments
Approved as rocuronium bromide.
The neuromuscular blockade induced by rocuronium can be reversed by administering the selective relaxant binding agent (SRBA) sugammadex (PubChem CID 6918584, a.k.a. Bridion®, Org 25969).
Database Links
CAS Registry No. 143558-00-3 (source: Scifinder)
ChEMBL Ligand CHEMBL1201244
DrugBank Ligand DB00728
DrugCentral Ligand 2396
GtoPdb PubChem SID 178100829
PubChem CID 441290
Search Google for chemical match using the InChIKey YXRDKMPIGHSVRX-OOJCLDBCSA-N
Search Google for chemicals with the same backbone YXRDKMPIGHSVRX
Search PubMed clinical trials rocuronium bromide
Search PubMed titles rocuronium bromide
Search PubMed titles/abstracts rocuronium bromide
Search UniChem for chemical match using the InChIKey YXRDKMPIGHSVRX-OOJCLDBCSA-N
Search UniChem for chemicals with the same backbone YXRDKMPIGHSVRX
Wikipedia Rocuronium_bromide