EF4
概要
| 表記: | oligomycin C |
| 組成式: | C45 H74 O10 |
| 電荷: | 0 |
| 化学式量: | 775.063 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,15-trihydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione |
| OpenEye OEToolkits | 1.9.2 | (1S,4R,5E,5'S,6'S,7E,10R,11S,12S,14S,15S,16R,18S,19R,20S,21E,25R,26S,27R,29R)-4-ethyl-5',10,12,14,16,18,20,26,29-nonamethyl-11,15,19-tris(oxidanyl)-6'-[(2R)-2-oxidanylpropyl]spiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trione |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | CC(CC3OC2(C(C)C1C(C(CCC(C=CC=CCC(C(C(C(C(C(C(C(C(C(C(C=CC(O1)=O)C)O)C)=O)C)O)C)=O)C)O)C)CC)O2)C)CCC3C)O |
| InChI | InChI | 1.03 | InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m0/s1 |
| InChIKey | InChI | 1.03 | CMMLZMMKTYEOKV-RDKHTNMBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]/1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)/C=C/[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)C\C=C\C=C/1)[C@@H]2C |
| SMILES | CACTVS | 3.385 | CC[CH]1CC[CH]2O[C]3(CC[CH](C)[CH](C[CH](C)O)O3)[CH](C)[CH](OC(=O)C=C[CH](C)[CH](O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)CC=CC=C1)[CH]2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@H]([C@H]([C@@H](C/C=C/C=C1)C)O)C)C)O)C)C)O)C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)C)C)O)C)C)O)C)C |
