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Rocuronium Bromide Impurity 8

CAT: 1596-AR-R11298-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R11298-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1145787-10-5
Molecular Formula
C27H46N2O3
Molecular Weight
446.68
API Name
Rocuronium

Chemical Information

Rocuronium Bromide Impurity 72
CAS Number1145787-10-5
PubChem CID99567565
IUPAC Name(2S,3R,5S,8R,9S,10S,13S,14S,16S,17R)-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]phenanthrene-3,17-diol
Molecular FormulaC27H46N2O3
Molecular Weight446.7
XLogP3.8
Topological Polar Surface Area56.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count32
Formal Charge0
Complexity692
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)N4CCCC4)CC[C@@H]5[C@@]3(C[C@@H]([C@@H](C5)O)N6CCOCC6)C
InChI
InChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3/t18-,19+,20-,21-,22-,23-,24+,25-,26-,27-/m0/s1
InChIKey
YKHDYPFPUAWBIW-LAIIJSNCSA-N
Chemical Structure
2D Structure
2D structure of Rocuronium Bromide Impurity 72
CAS: 1145787-10-5
CID: 99567565
Formula: C27H46N2O3
MW: 446.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.7
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass446.35084333
Monoisotopic Mass446.35084333
Topological Polar Surface Area56.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity692
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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