EIA
Summary
| Name: | (1Z,3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(2),3,13,18-tetraene-20,27,28-trione |
| Synonyms: | ikarugamycin |
| Formula: | C29 H38 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 478.623 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/C29H38N2O4/c1-3-18-16(2)14-22-20(18)10-11-21-19-6-4-8-26(33)30-13-5-7-24-28(34)27(29(35)31-24)25(32)12-9-17(19)15-23(21)22/h4,8-12,16-24,32H,3,5-7,13-15H2,1-2H3,(H,30,33)(H,31,35)/b8-4-,12-9+,27-25-/t16-,17-,18-,19+,20+,21-,22+,23+,24+/m1/s1 |
| InChIKey | InChI | 1.06 | GHXZHWYUSAWISC-KZRBWAKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4/C=C/C(=C5/C(=O)N[C@@H](CCCNC(=O)\C=C/C[C@@H]4[C@H]3C=C[C@@H]12)C5=O)O |
| SMILES | CACTVS | 3.385 | CC[CH]1[CH](C)C[CH]2[CH]3C[CH]4C=CC(=C5C(=O)N[CH](CCCNC(=O)C=CC[CH]4[CH]3C=C[CH]12)C5=O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]1[C@@H](C[C@H]2[C@H]1C=C[C@H]3[C@@H]2C[C@@H]/4[C@@H]3C/C=C\C(=O)NCCC[C@H]5C(=O)/C(=C(\C=C4)/O)/C(=O)N5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C(CC2C1C=CC3C2CC4C3CC=CC(=O)NCCCC5C(=O)C(=C(C=C4)O)C(=O)N5)C |
