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Sulfo DBCO-PEG4-TFP ester
| Catalog Number | R01-0419 |
| Category | Cycloalkyne Dyes (DBCO) |
| Molecular Formula | C39H41F4N3O12S |
| Molecular Weight | 851.8 |
* Please be kindly noted products are not for therapeutic use. We do not sell to patients.
Chemical Information
Product Specification
Computed Properties
| IUPAC Name | 1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxo-3-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propane-2-sulfonic acid |
| Canonical SMILES | C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)C(CNC(=O)CCOCCOCCOCCOCCC(=O)OC4=C(C(=CC(=C4F)F)F)F)S(=O)(=O)O |
| InChI | InChI=1S/C39H41F4N3O12S/c40-29-23-30(41)37(43)38(36(29)42)58-35(49)13-16-55-18-20-57-22-21-56-19-17-54-15-12-33(47)45-24-32(59(51,52)53)39(50)44-14-11-34(48)46-25-28-7-2-1-5-26(28)9-10-27-6-3-4-8-31(27)46/h1-8,23,32H,11-22,24-25H2,(H,44,50)(H,45,47)(H,51,52,53) |
| InChIKey | ZUVGKZIBBJJSQX-UHFFFAOYSA-N |
| Storage | -20 °C |
| XLogP3 | 1.5 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 24 |
| Exact Mass | 851.23470757 g/mol |
| Monoisotopic Mass | 851.23470757 g/mol |
| Topological Polar Surface Area | 205Ų |
| Heavy Atom Count | 59 |
| Formal Charge | 0 |
| Complexity | 1530 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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