A1EDK
Summary
| Name: | (1Z,3Z,5Z,7S,8R,9S,10S,11R,13R,15R,16Z,18Z,24S)-11-ethyl-2,7-dihydroxy-10-methyl-21,25-diazatetracyclo[22.2.1.08,15.09,13]heptacosa-1,3,5,16,18-pentaene-20,26,27-trione |
| Formula: | C29 H38 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 494.622 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 | 1.06 | InChI=1S/C29H38N2O5/c1-3-18-15-20-16-19-9-4-7-13-24(34)30-14-8-10-21-28(35)27(29(36)31-21)23(33)12-6-5-11-22(32)26(19)25(20)17(18)2/h4-7,9,11-13,17-22,25-26,32-33H,3,8,10,14-16H2,1-2H3,(H,30,34)(H,31,36)/b9-4+,11-5+,12-6+,13-7+,27-23-/t17-,18+,19-,20+,21-,22-,25+,26-/m0/s1 |
| InChIKey | InChI | 1.06 | RKVKDOPZGFNWBV-MWHQBNBXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1C[C@@H]2C[C@@H]3\C=C\C=C\C(=O)NCCC[C@@H]4NC(=O)C(=C(O)/C=C/C=C/[C@H](O)[C@H]3[C@@H]2[C@H]1C)/C4=O |
| SMILES | CACTVS | 3.385 | CC[CH]1C[CH]2C[CH]3C=CC=CC(=O)NCCC[CH]4NC(=O)C(=C(O)C=CC=C[CH](O)[CH]3[CH]2[CH]1C)C4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]1C[C@@H]2C[C@@H]3/C=C/C=C/C(=O)NCCC[C@H]4C(=O)/C(=C(\C=C\C=C\[C@@H]([C@H]3[C@@H]2[C@H]1C)O)/O)/C(=O)N4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1CC2CC3C=CC=CC(=O)NCCCC4C(=O)C(=C(C=CC=CC(C3C2C1C)O)O)C(=O)N4 |
