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DBCO-PEG12-acid

CAT: 0127-BIPG1999-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BIPG1999-03Size:100 mg
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CAS Number
2353410-00-9
Purity
97%
Smiles
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C (=O) CCC (=O) NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC (=O) O

Chemical Information

DBCO-PEG12-acid
CAS Number2353410-00-9
PubChem CID134827746
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Molecular FormulaC46H68N2O16
Molecular Weight905.0
XLogP-0.2
Topological Polar Surface Area197
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count42
Heavy Atom Count64
Formal Charge0
Complexity1250
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C46H68N2O16/c49-44(11-12-45(50)48-39-42-7-2-1-5-40(42)9-10-41-6-3-4-8-43(41)48)47-14-16-54-18-20-56-22-24-58-26-28-60-30-32-62-34-36-64-38-37-63-35-33-61-31-29-59-27-25-57-23-21-55-19-17-53-15-13-46(51)52/h1-8H,11-39H2,(H,47,49)(H,51,52)
InChIKey
JTMLLRMZFUPHIS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DBCO-PEG12-acid
CAS: 2353410-00-9
CID: 134827746
Formula: C46H68N2O16
MW: 905.0
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight905.0
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count42
Exact Mass904.45688409
Monoisotopic Mass904.45688409
Topological Polar Surface Area197 Ų
Heavy Atom Count64
Formal Charge0
Complexity1250
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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