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Biotin-PEG12-Acid

CAT: 0127-BIPG1202-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BIPG1202-01Size:50 mg
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CAS Number
1621423-14-0
MDL Number
MFCD08274601
Smiles
OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Storage Conditions
Store at 2-8°C

Chemical Information

Biotin-PEG12-Acid
CAS Number1621423-14-0
PubChem CID77078447
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Molecular FormulaC37H69N3O16S
Molecular Weight844.0
XLogP-2.2
Topological Polar Surface Area244
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count44
Heavy Atom Count57
Formal Charge0
Complexity978
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C37H69N3O16S/c41-34(4-2-1-3-33-36-32(31-57-33)39-37(44)40-36)38-6-8-46-10-12-48-14-16-50-18-20-52-22-24-54-26-28-56-30-29-55-27-25-53-23-21-51-19-17-49-15-13-47-11-9-45-7-5-35(42)43/h32-33,36H,1-31H2,(H,38,41)(H,42,43)(H2,39,40,44)/t32-,33-,36-/m0/s1
InChIKey
AEMUKWXFLKZKMD-UEMWQVMZSA-N
Chemical Structure
2D Structure
2D structure of Biotin-PEG12-Acid
CAS: 1621423-14-0
CID: 77078447
Formula: C37H69N3O16S
MW: 844.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight844.0
XLogP3-2.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count44
Exact Mass843.43985430
Monoisotopic Mass843.43985430
Topological Polar Surface Area244 Ų
Heavy Atom Count57
Formal Charge0
Complexity978
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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