A1EWE
Summary
| Name: | 3-(3-((2S,3S,5S,5aR,6S,12cR)-11-(tert-butyl)-2,6-dimethyl-7-oxo-1,2,3,4,5,5a,6,7-octahydro-2,5-epoxy-3,12c-methanobenzo[b]cyclohepta[5,6]benzo[1,2-d]thiophen-6-yl)propanamido)-2,4-dihydroxybenzoic acid |
| Formula: | C34 H37 N O7 S |
| Formal charge: | 0 |
| Formula weight: | 603.725 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/C34H37NO7S/c1-31(2,3)16-6-9-22-19(12-16)24-27(43-22)29(39)32(4,28-21-13-17-14-34(24,28)15-33(17,5)42-21)11-10-23(37)35-25-20(36)8-7-18(26(25)38)30(40)41/h6-9,12,17,21,28,36,38H,10-11,13-15H2,1-5H3,(H,35,37)(H,40,41)/t17-,21+,28+,32+,33+,34+/m1/s1 |
| InChIKey | InChI | 1.06 | LQHDITOCVYIARI-QXAKLDAESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1ccc2sc3C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)[C@@H]5[C@@H]6C[C@@H]7C[C@]5(C[C@]7(C)O6)c3c2c1 |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1ccc2sc3C(=O)[C](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)[CH]5[CH]6C[CH]7C[C]5(C[C]7(C)O6)c3c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)c5c4c6cc(ccc6s5)C(C)(C)C)(C)CCC(=O)Nc7c(ccc(c7O)C(=O)O)O)O2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CC34CC1CC(C3C(C(=O)c5c4c6cc(ccc6s5)C(C)(C)C)(C)CCC(=O)Nc7c(ccc(c7O)C(=O)O)O)O2 |
