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DBCO-CONH-PEG4-ACID

CAT: 0572-TRC-D375930-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D375930-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1537170-85-6
Hazard Statement
No Data Available
Smiles
O=C(O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1C=2C=CC=CC2C#CC=3C=CC=CC3C1
Molecular Formula
C30H36N2O8
Molecular Weight
552.62

Chemical Information

DBCO-CONH-PEG4-acid
CAS Number1537170-85-6
PubChem CID77078152
IUPAC Name3-[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]propanoic acid
Molecular FormulaC30H36N2O8
Molecular Weight552.6
XLogP1
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count18
Heavy Atom Count40
Formal Charge0
Complexity853
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C30H36N2O8/c33-28(31-14-16-38-18-20-40-22-21-39-19-17-37-15-13-30(35)36)11-12-29(34)32-23-26-7-2-1-5-24(26)9-10-25-6-3-4-8-27(25)32/h1-8H,11-23H2,(H,31,33)(H,35,36)
InChIKey
LKSAMQQFMTVPKD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DBCO-CONH-PEG4-acid
CAS: 1537170-85-6
CID: 77078152
Formula: C30H36N2O8
MW: 552.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.6
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count18
Exact Mass552.24716611
Monoisotopic Mass552.24716611
Topological Polar Surface Area124 Ų
Heavy Atom Count40
Formal Charge0
Complexity853
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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