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DBCO-PEG5-NHS ester

CAT: 0926-DFC53180-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-DFC53180-04Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1378531-80-6
MDL Number
MFCD28334547
Smiles
C1CC (=O) N (C1=O) OC (=O) CCOCCOCCOCCOCCOCCC (=O) NCCC (=O) N2CC3=CC=CC=C3C#CC4=CC=CC=C42
Molecular Formula
C36H43N3O11
Molecular Weight
693.7 g/mol
Controlled
No

Chemical Information

DBCO-NHCO-PEG5-NHS ester
CAS Number1378531-80-6
PubChem CID86580458
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[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]propanoate
Molecular FormulaC36H43N3O11
Molecular Weight693.7
XLogP0.3
Topological Polar Surface Area159
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count23
Heavy Atom Count50
Formal Charge0
Complexity1170
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C36H43N3O11/c40-32(37-16-13-33(41)38-27-30-7-2-1-5-28(30)9-10-29-6-3-4-8-31(29)38)14-17-45-19-21-47-23-25-49-26-24-48-22-20-46-18-15-36(44)50-39-34(42)11-12-35(39)43/h1-8H,11-27H2,(H,37,40)
InChIKey
VGKLBFTYZNBCQG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DBCO-NHCO-PEG5-NHS ester
CAS: 1378531-80-6
CID: 86580458
Formula: C36H43N3O11
MW: 693.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight693.7
XLogP30.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count23
Exact Mass693.28975920
Monoisotopic Mass693.28975920
Topological Polar Surface Area159 Ų
Heavy Atom Count50
Formal Charge0
Complexity1170
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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