S5W
Summary
| Name: | Macrocyclic SAFit analogue 55 |
| Formula: | C41 H51 N O9 |
| Formal charge: | 0 |
| Formula weight: | 701.845 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C41H51NO9/c1-45-34-19-17-27(23-35(34)46-2)16-18-33-29-13-10-14-31(24-29)49-21-22-50-39-36(47-3)25-30(26-37(39)48-4)38(28-11-6-5-7-12-28)40(43)42-20-9-8-15-32(42)41(44)51-33/h10,13-14,17,19,23-26,28,32-33,38H,5-9,11-12,15-16,18,20-22H2,1-4H3/t32-,33+,38-/m0/s1 |
| InChIKey | InChI | 1.03 | HANZAPZKUAFCGC-YGCWAPBFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCOc6cccc2c6)c(OC)c5)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OCCOc6cccc2c6)c(OC)c5)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OCCOc4c(cc(cc4OC)[C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1OC)CCC2c3cccc(c3)OCCOc4c(cc(cc4OC)C(C(=O)N5CCCCC5C(=O)O2)C6CCCCC6)OC |
