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ROX DBCO, 5-isomer
| Catalog Number | CCR232 |
| IUPAC Name | 5-[[6-(2-Azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate |
| Molecular Weight | 835 |
| Molecular Formula | C54H50N4O5 |
| Canonical SMILES | C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)C(=O)NCCCCCC(=O)N9CC1=CC=CC=C1C#CC1=CC=CC=C19)C(=O)[O-])CCC7 |
| InChI | InChI=1S/C54H50N4O5/c59-47(58-33-39-14-4-3-12-34(39)21-22-35-13-5-6-19-46(35)58)20-2-1-7-25-55-53(60)38-23-24-40(43(32-38)54(61)62)48-44-30-36-15-8-26-56-28-10-17-41(49(36)56)51(44)63-52-42-18-11-29-57-27-9-16-37(50(42)57)31-45(48)52/h3-6,12-14,19,23-24,30-32H,1-2,7-11,15-18,20,25-29,33H2,(H-,55,60,61,62) |
| InChI Key | UGNFZBOWTJKONJ-UHFFFAOYSA-N |
| Application | SPAAC & SPANC Click Reaction |
| Storage | -20 °C |
| Complexity | 1960 |
| Exact Mass | 834.37812071 |
| Monoisotopic Mass | 834.37812071 |
| Topological Polar Surface Area | 105Ų |
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