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Rocuronium Bromide Impurity 54

CAT: 1299-RM-R457054-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R457054-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
119302-22-6
Synonyms
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R) -10,13-dimethyl-2-morpholino-16- (pyrrolidin-1-yl) hexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl diacetate
Molecular Formula
C31H50N2O5
Molecular Weight
530.75
Target Alternative Name
Rocuronium Bromide
Product Name Synonym
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R) -10,13-dimethyl-2-morpholino-16- (pyrrolidin-1-yl) hexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl diacetate

Chemical Information

Rocuronium Bromide Impurity 31
CAS Number119302-22-6
PubChem CID54054638
IUPAC Name[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Molecular FormulaC31H50N2O5
Molecular Weight530.7
XLogP4.9
Topological Polar Surface Area68.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity901
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCOCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)N6CCCC6)C
InChI
InChI=1S/C31H50N2O5/c1-20(34)37-28-17-22-7-8-23-24(31(22,4)19-27(28)33-13-15-36-16-14-33)9-10-30(3)25(23)18-26(29(30)38-21(2)35)32-11-5-6-12-32/h22-29H,5-19H2,1-4H3/t22-,23+,24-,25-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
LVJSVTWBHUSYSZ-OBIZLECESA-N
Chemical Structure
2D Structure
2D structure of Rocuronium Bromide Impurity 31
CAS: 119302-22-6
CID: 54054638
Formula: C31H50N2O5
MW: 530.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.7
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass530.37197270
Monoisotopic Mass530.37197270
Topological Polar Surface Area68.3 Ų
Heavy Atom Count38
Formal Charge0
Complexity901
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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