FWE
概要
| 表記: | 4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{H}-pyrrol-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid |
| 組成式: | C44 H38 N6 O12 |
| 電荷: | 0 |
| 化学式量: | 842.806 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.6 | 4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{H}-pyrrol-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C44H38N6O12/c1-22(20-23-4-14-28(51)15-5-23)39(54)46-26-10-6-24(7-11-26)41(56)49-33-21-34(45)50(43(33)58)27-12-8-25(9-13-27)40(55)47-31-18-16-29(35(52)37(31)61-2)42(57)48-32-19-17-30(44(59)60)36(53)38(32)62-3/h4-21,33,51-53H,45H2,1-3H3,(H,46,54)(H,47,55)(H,48,57)(H,49,56)(H,59,60)/b22-20+/t33-/m0/s1 |
| InChIKey | InChI | 1.03 | VHKFIJVTNPVMBS-QCKJEFJWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=C[C@H](NC(=O)c5ccc(NC(=O)C(/C)=C/c6ccc(O)cc6)cc5)C4=O)N)c(OC)c2O)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=C[CH](NC(=O)c5ccc(NC(=O)C(C)=Cc6ccc(O)cc6)cc5)C4=O)N)c(OC)c2O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C/C(=C\c1ccc(cc1)O)/C(=O)Nc2ccc(cc2)C(=O)N[C@H]3C=C(N(C3=O)c4ccc(cc4)C(=O)Nc5ccc(c(c5OC)O)C(=O)Nc6ccc(c(c6OC)O)C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=Cc1ccc(cc1)O)C(=O)Nc2ccc(cc2)C(=O)NC3C=C(N(C3=O)c4ccc(cc4)C(=O)Nc5ccc(c(c5OC)O)C(=O)Nc6ccc(c(c6OC)O)C(=O)O)N |
