vecuronium   Click here for help

GtoPdb Ligand ID: 4002

Synonyms: Norcuron® | ORG NC 45 / ORG-NC 45
Approved drug
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
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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
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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 Click here for help
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 Click here for help
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 Click here for help
INN number INN
5100 vecuronium bromide
Synonyms Click here for help
Norcuron® | ORG NC 45 / ORG-NC 45
Database Links Click here for help
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