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Rocuronium

CAT: 0931-T12748Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T12748Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
143558-00-3
Target
AChR, Others
Related Pathways
Neuroscience, Others
Bioactivity
Rocuronium is an blocker of aminosteroid non-depolarizing neuromuscular.
Smiles
C(C=C)[N+]1(CCCC1)[C@@]2([C@H](OC(C)=O)[C@]3(C)[C@@](C2)([C@]4([C@](CC3)([C@]5(C)[C@@](CC4)(C[C@H](O)[C@](C5)(N6CCOCC6)[H])[H])[H])[H])[H])[H]
Molecular Formula
C32H53N2O4
Molecular Weight
529.77
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Rocuronium

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.

CAS Number143558-00-3
PubChem CID441290
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
Molecular FormulaC32H53N2O4+
Molecular Weight529.8
XLogP5
Topological Polar Surface Area59
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge1
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
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
InChIKey
YXRDKMPIGHSVRX-OOJCLDBCSA-N
Chemical Structure
2D Structure
2D structure of Rocuronium
CAS: 143558-00-3
CID: 441290
Formula: C32H53N2O4+
MW: 529.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight529.8
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass529.40053318
Monoisotopic Mass529.40053318
Topological Polar Surface Area59 Ų
Heavy Atom Count38
Formal Charge1
Complexity898
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS386846-01Rocuronium
A1366-5.1Rocuronium Bromide
A11551-500Rocuronium 500mg
A11551-50Rocuronium 50mg
A11551-10Rocuronium 10mg
A11551-5Rocuronium 5mg

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