vecuronium   

GtoPdb Ligand ID: 4002

Synonyms: Norcuron® | ORG NC 45 / ORG-NC 45
vecuronium is an approved drug (FDA (1999))
Compound class: Synthetic organic
Comment: Approved as vecuronium bromide (PubChem CID 39764).
The neuromuscular blockade induced by vecuronium can be reversed by administering the selective relaxant binding agent (SRBA) sugammadex (PubChem CID 6918584, a.k.a. Bridion®, Org 25969).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 55.84
Molecular weight 557.43
XLogP 6.78
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(=O)OC1CC2CCC3C(C2(CC1N1CCCCC1)C)CCC1(C3CC(C1OC(=O)C)[N+]1(C)CCCCC1)C
Isomeric SMILES CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C
InChI InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChI Key BGSZAXLLHYERSY-XQIGCQGXSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1999))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name
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
International Nonproprietary Names
INN number INN
5100 vecuronium bromide
Synonyms
Norcuron® | ORG NC 45 / ORG-NC 45
Database Links
CAS Registry No. 86029-43-8 (source: Scifinder)
ChEMBL Ligand CHEMBL1201219
DrugBank Ligand DB01339
DrugCentral Ligand 2811
GtoPdb PubChem SID 178100828
PubChem CID 39765
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Wikipedia Vecuronium