A1L55
Summary
| Name: | (-)-englerin A |
| Formula: | C26 H34 O6 |
| Formal charge: | 0 |
| Formula weight: | 442.545 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{S},2~{R},5~{R},6~{R},7~{S},8~{R},10~{R})-1,5-dimethyl-10-(2-oxidanylethanoyloxy)-8-propan-2-yl-11-oxatricyclo[6.2.1.0^{2,6}]undecan-7-yl] (~{E})-3-phenylprop-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,23-,24+,25+,26-/m1/s1 |
| InChIKey | InChI | 1.06 | GACOFEKSDCOVMV-RRYXBOBMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]2OC(=O)\C=C\c4ccccc4 |
| SMILES | CACTVS | 3.385 | CC(C)[C]12C[CH](OC(=O)CO)[C](C)(O1)[CH]3CC[CH](C)[CH]3[CH]2OC(=O)C=Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]([C@@]3(C[C@H]([C@]2(O3)C)OC(=O)CO)C(C)C)OC(=O)/C=C/c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC2C1C(C3(CC(C2(O3)C)OC(=O)CO)C(C)C)OC(=O)C=Cc4ccccc4 |
