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Plerixafor Impurity L

CAT: 1299-RM-P122412-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P122412-02Size:25 mg
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CAS Number
110078-47-2
Synonyms
1,4-bis ((4,8,11-tritosyl-1,4,8,11-tetraazacyclotetradecan-1-yl) methyl) benzene
Molecular Formula
C70H90N8O12S6
Molecular Weight
1427.9
Target Alternative Name
Plerixafor
Product Name Synonym
1,4-bis ((4,8,11-tritosyl-1,4,8,11-tetraazacyclotetradecan-1-yl) methyl) benzene

Chemical Information

1,1'-[1,4-Phenylenebis(methylene)]bis[4,8,11-tris[(4-methylphenyl)sulfonyl]-1,4,8,11-tetraazacyclotetradecane
CAS Number110078-47-2
PubChem CID10080190
IUPAC Name1,4,8-tris-(4-methylphenyl)sulfonyl-11-[[4-[[4,8,11-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
Molecular FormulaC70H90N8O12S6
Molecular Weight1427.9
XLogP9.8
Topological Polar Surface Area281
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Heavy Atom Count96
Formal Charge0
Complexity2840
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCN(CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)CC5=CC=C(C=C5)CN6CCCN(CCN(CCCN(CC6)S(=O)(=O)C7=CC=C(C=C7)C)S(=O)(=O)C8=CC=C(C=C8)C)S(=O)(=O)C9=CC=C(C=C9)C
InChI
InChI=1S/C70H90N8O12S6/c1-57-11-27-65(28-12-57)91(79,80)73-43-9-45-77(95(87,88)69-35-19-61(5)20-36-69)53-51-75(93(83,84)67-31-15-59(3)16-32-67)41-7-39-71(47-49-73)55-63-23-25-64(26-24-63)56-72-40-8-42-76(94(85,86)68-33-17-60(4)18-34-68)52-54-78(96(89,90)70-37-21-62(6)22-38-70)46-10-44-74(50-48-72)92(81,82)66-29-13-58(2)14-30-66/h11-38H,7-10,39-56H2,1-6H3
InChIKey
DSYDEHAVVVQGIK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,1'-[1,4-Phenylenebis(methylene)]bis[4,8,11-tris[(4-methylphenyl)sulfonyl]-1,4,8,11-tetraazacyclotetradecane
CAS: 110078-47-2
CID: 10080190
Formula: C70H90N8O12S6
MW: 1427.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1427.9
XLogP39.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Exact Mass1426.50024738
Monoisotopic Mass1426.50024738
Topological Polar Surface Area281 Ų
Heavy Atom Count96
Formal Charge0
Complexity2840
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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