Molecular Identity
Vecuronium
[(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
PubChem CID: 39765
Vecuronium is a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidino- and 16beta-N-methylpiperidinium substituents. It has a role as a nicotinic antagonist, a muscle relaxant, a neuromuscular agent and a drug allergen. It is a quaternary ammonium ion, an androstane and an acetate ester. It derives from a hydride of a 5alpha-androstane.
2D Structure
Properties
C34H57N2O4+
Molecular Formula
557.80
Molecular Weight
g/mol
557.4318
Exact Mass
Da
6.5
XLogP
Above Lipinski threshold
55.8
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
5
H-Bond Acceptors
958
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Vecuronium86029-43-8Vecuronium cationVecuronium ionCHEBI: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] acetatePiperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-DTXSID10441461-[(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-iumPiperidinium, 1-[(2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-((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) acetate1-((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-iumRefChem:56988DTXCID90241461-((2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methylpiperidinium
Data from PubChem (NCBI)
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Drug Network
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