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Rocuronium Bromide

CAT: 1299-RM-R031800-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R031800-03Size:50 mg
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CAS Number
119302-91-9
Synonyms
1-[17β- (Acetyloxy) -3α-hydroxy-2β- (morpholin-4-yl) -5α-androstan-16β-yl]-1- (prop-2-enyl) pyrrolidinium bromide
Molecular Formula
C32H53N2O4 Br
Molecular Weight
529.79 79.90
Target Alternative Name
Rocuronium Bromide
Product Name Synonym
1-[17β- (Acetyloxy) -3α-hydroxy-2β- (morpholin-4-yl) -5α-androstan-16β-yl]-1- (prop-2-enyl) pyrrolidinium bromide

Chemical Information

Rocuronium Bromide

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.

CAS Number119302-91-9
PubChem CID441351
IUPAC Name[(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 FormulaC32H53BrN2O4
Molecular Weight609.7
Topological Polar Surface Area59
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity898
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-]
InChI
InChI=1S/C32H53N2O4.BrH/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;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
InChIKey
OYTJKRAYGYRUJK-FMCCZJBLSA-M
Chemical Structure
2D Structure
2D structure of Rocuronium Bromide
CAS: 119302-91-9
CID: 441351
Formula: C32H53BrN2O4
MW: 609.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight609.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass608.31887
Monoisotopic Mass608.31887
Topological Polar Surface Area59 Ų
Heavy Atom Count39
Formal Charge0
Complexity898
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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