4IL
Summary
| Name: | 13-Oxofumitremorgin B |
| Synonyms: | (1R,12S,15S)-1-hydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-2,14,20-trione |
| Formula: | C27 H31 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 477.552 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/C27H31N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,34H,6-7,11-12H2,1-5H3/t19-,21-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | PKXCLEPXRNTYPU-BKCZMFJTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2c(c1)n(CC=C(C)C)c3[C@H](C=C(C)C)N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)C(=O)c23 |
| SMILES | CACTVS | 3.385 | COc1ccc2c(c1)n(CC=C(C)C)c3[CH](C=C(C)C)N4C(=O)[CH]5CCCN5C(=O)[C]4(O)C(=O)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=CCn1c2cc(ccc2c3c1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4(C3=O)O)C=C(C)C)OC)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CCn1c2cc(ccc2c3c1C(N4C(=O)C5CCCN5C(=O)C4(C3=O)O)C=C(C)C)OC)C |
