| CAS Number | 2055022-06-3 |
| Catalog Number | AG01EE73 |
| Chemical Name | TCO-PEG12-DBCO |
| IUPAC Name | cyclooct-4-en-1-yl N-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl]carbamate |
| InChI | InChI=1S/C54H81N3O16/c58-52(55-20-18-53(59)57-46-49-12-7-6-10-47(49)16-17-48-11-8-9-15-51(48)57)19-22-61-24-26-63-28-30-65-32-34-67-36-38-69-40-42-71-44-45-72-43-41-70-39-37-68-35-33-66-31-29-64-27-25-62-23-21-56-54(60)73-50-13-4-2-1-3-5-14-50/h1-2,6-12,15,50H,3-5,13-14,18-46H2,(H,55,58)(H,56,60) |
| InChI Key | LREIKQBRBHTOTK-UHFFFAOYSA-N |
| MDL Number | MFCD28334562 |
| Molecular Formula | C54H81N3O16 |
| Molecular Weight | 1028.2314 |
| SMILES | C1(CC\C=C\CCC1)OC(NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(NCCC(=O)N1C2=C(C#CC3=C(C1)C=CC=C3)C=CC=C2)=O)=O |
| Synonyms | TCO-PEG12-DBCO,
2055022-06-3,
|
| Complexity | 1500 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1027.562g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 73 |
| Hydrogen Bond Acceptor Count | 16 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1028.247g/mol |
| Monoisotopic Mass | 1027.562g/mol |
| Rotatable Bond Count | 44 |
| Topological Polar Surface Area | 199A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number