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Atracurium Impurity 59

CAT: 1596-AR-A07387-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A07387-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1075726-70-3
Molecular Formula
C27H37NO6
Molecular Weight
471.59
API Name
Atracurium

Chemical Information

(R)-tert-butyl Butyrate Norlaudanosine
CAS Number1075726-70-3
PubChem CID25159277
IUPAC Nametert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
Molecular FormulaC27H37NO6
Molecular Weight471.6
XLogP4.5
Topological Polar Surface Area66.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity637
SMILES
CC(C)(C)OC(=O)CCN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC
InChI
InChI=1S/C27H37NO6/c1-27(2,3)34-26(29)11-13-28-12-10-19-16-24(32-6)25(33-7)17-20(19)21(28)14-18-8-9-22(30-4)23(15-18)31-5/h8-9,15-17,21H,10-14H2,1-7H3/t21-/m1/s1
InChIKey
RDNHYBBISMVNGN-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of (R)-tert-butyl Butyrate Norlaudanosine
CAS: 1075726-70-3
CID: 25159277
Formula: C27H37NO6
MW: 471.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.6
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass471.26208790
Monoisotopic Mass471.26208790
Topological Polar Surface Area66.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity637
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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