R3E
Summary
| Name: | (2S,9S,12R,20Z)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-28,31-dimethoxy-11,18,23,26-tetraoxa-4-azatetracyclo[25.2.2.113,17.04,9]dotriaconta-1(29),13(32),14,16,20,27,30-heptaene-3,10-dione |
| Formula: | C45 H57 N O10 |
| Formal charge: | 0 |
| Formula weight: | 771.935 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/C45H57NO10/c1-49-38-21-19-31(27-39(38)50-2)18-20-37-33-15-12-16-35(28-33)54-24-11-10-23-53-25-26-55-43-40(51-3)29-34(30-41(43)52-4)42(32-13-6-5-7-14-32)44(47)46-22-9-8-17-36(46)45(48)56-37/h10-12,15-16,19,21,27-30,32,36-37,42H,5-9,13-14,17-18,20,22-26H2,1-4H3/b11-10-/t36-,37+,42-/m0/s1 |
| InChIKey | InChI | 1.03 | MDPYBQRKSBXYSJ-QCXYFFPESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCOC\C=C/COc6cccc2c6)c(OC)c5)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OCCOCC=CCOc6cccc2c6)c(OC)c5)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OC/C=C\COCCOc4c(cc(cc4OC)[C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1OC)CCC2c3cccc(c3)OCC=CCOCCOc4c(cc(cc4OC)C(C(=O)N5CCCCC5C(=O)O2)C6CCCCC6)OC |
