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DBCO-PEG9-DBCO

CAT: 0127-BIPG2215-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BIPG2215-02Size:25 mg
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CAS Number
2353409-50-2
Purity
98%
Smiles
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C (=O) CCNC (=O) CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC (=O) NCCC (=O) N4CC5=CC=CC=C5C#CC6=CC=CC=C64

Chemical Information

Dbco-peg9-dbco
CAS Number2353409-50-2
PubChem CID137700722
IUPAC NameN-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
Molecular FormulaC58H70N4O13
Molecular Weight1031.2
XLogP2.6
Topological Polar Surface Area182
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count36
Heavy Atom Count75
Formal Charge0
Complexity1670
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64
InChI
InChI=1S/C58H70N4O13/c63-55(59-25-21-57(65)61-45-51-13-3-1-9-47(51)17-19-49-11-5-7-15-53(49)61)23-27-67-29-31-69-33-35-71-37-39-73-41-43-75-44-42-74-40-38-72-36-34-70-32-30-68-28-24-56(64)60-26-22-58(66)62-46-52-14-4-2-10-48(52)18-20-50-12-6-8-16-54(50)62/h1-16H,21-46H2,(H,59,63)(H,60,64)
InChIKey
KEUOUDHOMOVWEC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dbco-peg9-dbco
CAS: 2353409-50-2
CID: 137700722
Formula: C58H70N4O13
MW: 1031.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1031.2
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count36
Exact Mass1030.49393830
Monoisotopic Mass1030.49393830
Topological Polar Surface Area182 Ų
Heavy Atom Count75
Formal Charge0
Complexity1670
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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