Rocuronium
[(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
Molecular Identity
Rocuronium
[(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
PubChem CID: 441290
Rocuronium is a 5alpha-androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a muscle relaxant, a neuromuscular agent and a drug allergen. It is a quaternary ammonium ion, an androstane, a 3alpha-hydroxy steroid, a member of morpholines, an acetate ester and a tertiary amino compound. It derives from a hydride of a 5alpha-androstane.
2D Structure
Properties
C32H53N2O4+
Molecular Formula
529.80
Molecular Weight
g/mol
529.4005
Exact Mass
Da
5
XLogP
Above Lipinski threshold
59
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
5
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=CIsomeric 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=CSynonyms(20)
Rocuronium143558-00-3Rocuronium ionRocuronium cationWRE554RFEZCHEBI:8884DTXSID60483391-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-iumEsmerone1-((1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan-13-yl)-1-(prop-2-en-1-yl)pyrrolidin-1-iumRefChem:56463DTXCID10283141-(17-(acetoyl)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)pyrrolidiniumAndrostane-3,17-diol, 2-(4-morpholinyl)-16-(1-(2-propen-1-yl)-1-pyrrolidiniumyl)-, 17-acetate, (2beta,3alpha,5alpha,16beta,17beta)-Zemuron
Data from PubChem (NCBI)
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