A1EGF
Summary
| Name: | forazoline C |
| Formula: | C26 H36 N2 O5 S3 |
| Formal charge: | 0 |
| Formula weight: | 552.769 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},5~{R},8~{R},12~{E},16~{R},17~{R},19~{E},22~{S})-8-[(~{E})-but-2-en-2-yl]-1,13,17-trimethyl-16,17,22-tris(oxidanyl)-18-sulfanylidene-7-oxa-3,21-dithia-23,24-diazatricyclo[18.2.1.1^{2,5}]tetracosa-2(24),10,12,19-tetraen-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H36N2O5S3/c1-6-16(3)18-10-8-7-9-15(2)11-12-19(29)26(5,32)20(34)13-21-28-25(4,24(31)36-21)23-27-17(14-35-23)22(30)33-18/h6-9,13,17-19,24,28-29,31-32H,10-12,14H2,1-5H3/b8-7+,15-9+,16-6+,21-13+/t17-,18+,19+,24-,25-,26+/m0/s1 |
| InChIKey | InChI | 1.06 | RITQYQYLYIIHGJ-HDCKUQMISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C\C=C(C)\[C@H]1C/C=C/C=C(\C)CC[C@@H](O)[C@@](C)(O)C(=S)\C=C2/N[C@](C)([C@@H](O)S2)C3=N[C@@H](CS3)C(=O)O1 |
| SMILES | CACTVS | 3.385 | CC=C(C)[CH]1CC=CC=C(C)CC[CH](O)[C](C)(O)C(=S)C=C2N[C](C)([CH](O)S2)C3=N[CH](CS3)C(=O)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C=C(\C)/[C@H]1CC=C/C=C(/CC[C@H]([C@@](C(=S)/C=C/2\N[C@]([C@H](S2)O)(C3=N[C@@H](CS3)C(=O)O1)C)(C)O)O)\C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC=C(C)C1CC=CC=C(CCC(C(C(=S)C=C2NC(C(S2)O)(C3=NC(CS3)C(=O)O1)C)(C)O)O)C |
