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Rocuronium Bromide Impurity 33

CAT: 1299-RM-R457033-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R457033-02Size:25 mg
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CAS Number
50588-22-2
Synonyms
Rocuronium bromide Impurity 33
Molecular Formula
C21H30O4
Molecular Weight
346.46
Target Alternative Name
Rocuronium
Product Name Synonym
Rocuronium bromide Impurity 33

Chemical Information

CID 11876068
CAS Number50588-22-2
PubChem CID11876068
IUPAC Name[(1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate
Molecular FormulaC21H30O4
Molecular Weight346.5
XLogP4
Topological Polar Surface Area51.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity648
SMILES
CC(=O)O[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@@H]6[C@H](C5)O6)C)C
InChI
InChI=1S/C21H30O4/c1-11(22)24-21-18(25-21)9-15-13-5-4-12-8-16-17(23-16)10-19(12,2)14(13)6-7-20(15,21)3/h12-18H,4-10H2,1-3H3/t12-,13+,14-,15-,16-,17+,18+,19-,20-,21+/m0/s1
InChIKey
AEFVYXKODUCZPV-YMXFGFFISA-N
Chemical Structure
2D Structure
2D structure of CID 11876068
CAS: 50588-22-2
CID: 11876068
Formula: C21H30O4
MW: 346.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.5
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass346.21440943
Monoisotopic Mass346.21440943
Topological Polar Surface Area51.4 Ų
Heavy Atom Count25
Formal Charge0
Complexity648
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

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