| CAS Number | 1802908-00-4 |
| Catalog Number | AG019E1F |
| Chemical Name | Dde Biotin-PEG4-alkyne |
| IUPAC Name | N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide |
| InChI | InChI=1S/C32H50N4O8S/c1-4-10-33-23(29-25(37)20-32(2,3)21-26(29)38)9-12-41-14-16-43-18-19-44-17-15-42-13-11-34-28(39)8-6-5-7-27-30-24(22-45-27)35-31(40)36-30/h1,24,27,30,37H,5-22H2,2-3H3,(H,34,39)(H2,35,36,40) |
| InChI Key | BDJHEZRAKBBIJH-UHFFFAOYSA-N |
| MDL Number | MFCD28505549 |
| Molecular Formula | C32H50N4O8S |
| Molecular Weight | 650.8264 |
| SMILES | C1(=O)N[C@@]2([H])[C@@H](CCCCC(NCCOCCOCCOCCOCC/C(=C3/C(=O)CC(C)(C)CC/3=O)/NCC#C)=O)SC[C@@]2([H])N1 |
| Synonyms | |
| Complexity | 1100 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 650.334936g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 45 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 650.8g/mol |
| Monoisotopic Mass | 650.334936g/mol |
| Rotatable Bond Count | 22 |
| Topological Polar Surface Area | 182Ų |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
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Certificate of Analysis
Lot Number