Rocuronium Bromide
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide
Molecular Identity
Rocuronium Bromide
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide
PubChem CID: 441351
Rocuronium bromide is the organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a muscle relaxant and a neuromuscular agent. It is a quaternary ammonium salt and an organic bromide salt. It contains a rocuronium. It derives from a hydride of a 5alpha-androstane.
2D Structure
Properties
C32H53BrN2O4
Molecular Formula
609.70
Molecular Weight
g/mol
608.3189
Exact Mass
Da
59
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
898
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]Isomeric SMILES
SMILES: CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]Synonyms(20)
ROCURONIUM BROMIDE119302-91-9ORG 9426Org-9426DTXSID7023566I65MW4OFHZbromuro de rocuroniobromure de rocuroniumorg9426CHEBI:8885DTXCID503566Pyrrolidinium, 1-[(2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl]-1-(2-propenyl)-, bromide[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;bromidePyrrolidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)-, bromiderocuronii bromidum
Data from PubChem (NCBI)
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