1.0 2016-06-03 10:21:11 UTC 2026-08-22 11:02:54 UTC rocuronium SmallMolecule Rocuronium is an organic compound with the chemical formula C32H53N2O4. Rocuronium belongs to the steroid esters, a subclass of steroids and steroid derivatives within the organic compounds. With an average molecular weight of 529.77 g/mol, rocuronium is a heavy molecule. This substance is recorded as being found in or released from three distinct sources: healthcare, pharmaceuticals & veterinary products specifically as muscle relaxants; electrical & electronic equipment including television systems; and household cleaning & consumer products under other smoking requisites. The recorded route of exposure for this compound is intravenous. In terms of biological activity, rocuronium interacts with three recorded protein targets. It acts as an antagonist of the neuronal acetylcholine receptor subunit alpha-2 (CHRNA2), the muscarinic acetylcholine receptor M2 (CHRM2), and the 5-hydroxytryptamine receptor 3A (HTR3A). As a member of the lipids and lipid-like molecules superclass, it functions within these specified pharmacological pathways. Human Neurotoxin C32H53N2O4 529.7742 529.400533194 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium rocuronium 143558-00-3 [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1 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 YXRDKMPIGHSVRX-OOJCLDBCSA-N Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters Steroid esters 1,2-aminoalcohols 3-alpha-hydroxysteroids Amino acids and derivatives Androgens and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dialkyl ethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Morpholines N-alkylpyrrolidines Organic cations Organic oxides Organic salts Organopnictogen compounds Oxacyclic compounds Secondary alcohols Tetraalkylammonium salts Trialkylamines 1,2-aminoalcohol 3-alpha-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic heteropolycyclic compound Amine Amino acid or derivatives Androgen-skeleton Androstane-skeleton Azacycle Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Ether Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Morpholine N-alkylpyrrolidine Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxazinane Pyrrolidine Quaternary ammonium salt Secondary alcohol Steroid ester Tertiary aliphatic amine Tertiary amine Tetraalkylammonium salt Aliphatic heteropolycyclic compounds 3alpha-hydroxy steroid androstane quaternary ammonium ion Detected and Not Quantified Rocuronium Drug Metabolism Action Pathway SMP0143172 logp -0.33 logp 2.71 ALOGPS logs -7.30 ALOGPS solubility 2.84e-05 g/l ALOGPS logp -0.33 ChemAxon pka_strongest_acidic 14.59 ChemAxon pka_strongest_basic 7.96 ChemAxon iupac 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium ChemAxon average_mass 529.7742 ChemAxon mono_mass 529.400533194 ChemAxon smiles [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1 ChemAxon formula C32H53N2O4 ChemAxon 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 ChemAxon inchikey YXRDKMPIGHSVRX-OOJCLDBCSA-N ChemAxon polar_surface_area 59 ChemAxon refractivity 161.65 ChemAxon polarizability 62.87 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 2 ChemAxon formal_charge 1 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7226ca8df8> DB00728 441290 390053 BE0000738 BE0000560 BE0000311