61Q
概要
| 表記: | 4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-nitroquinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinoline-2-carboxylic acid |
| 組成式: | C52 H52 N12 O11 |
| 電荷: | 0 |
| 化学式量: | 1021.043 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 | 4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-nitroquinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinoline-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.4 | 4-(3-azanylpropoxy)-8-[[4-(3-azanylpropoxy)-8-[[4-(3-azanylpropoxy)-8-[[4-(3-azanylpropoxy)-8-nitro-quinolin-2-yl]carbonylamino]quinolin-2-yl]carbonylamino]quinolin-2-yl]carbonylamino]quinoline-2-carboxylic 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 |
| SMILES | ACDLabs | 12.01 | NCCCOc1cc(C(O)=O)nc2c1cccc2NC(=O)c3cc(OCCCN)c4c(n3)c(ccc4)NC(=O)c5nc6c(cccc6c(c5)OCCCN)NC(=O)c7cc(c8c(n7)c([N+]([O-])=O)ccc8)OCCCN |
| InChI | InChI | 1.03 | InChI=1S/C52H52N12O11/c53-17-5-21-72-41-25-36(57-46-30(41)10-2-14-34(46)62-51(67)38-27-43(74-23-7-19-55)32-12-4-16-40(64(70)71)48(32)59-38)49(65)61-33-13-1-9-29-42(73-22-6-18-54)26-37(58-45(29)33)50(66)63-35-15-3-11-31-44(75-24-8-20-56)28-39(52(68)69)60-47(31)35/h1-4,9-16,25-28H,5-8,17-24,53-56H2,(H,61,65)(H,62,67)(H,63,66)(H,68,69) |
| InChIKey | InChI | 1.03 | PDPDTUNURBJNEI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCOc1cc(nc2c(NC(=O)c3cc(OCCCN)c4cccc(NC(=O)c5cc(OCCCN)c6cccc(NC(=O)c7cc(OCCCN)c8cccc(c8n7)[N+]([O-])=O)c6n5)c4n3)cccc12)C(O)=O |
| SMILES | CACTVS | 3.385 | NCCCOc1cc(nc2c(NC(=O)c3cc(OCCCN)c4cccc(NC(=O)c5cc(OCCCN)c6cccc(NC(=O)c7cc(OCCCN)c8cccc(c8n7)[N+]([O-])=O)c6n5)c4n3)cccc12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc2c(cc(nc2c(c1)NC(=O)c3cc(c4cccc(c4n3)NC(=O)c5cc(c6cccc(c6n5)[N+](=O)[O-])OCCCN)OCCCN)C(=O)Nc7cccc8c7nc(cc8OCCCN)C(=O)O)OCCCN |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc2c(cc(nc2c(c1)NC(=O)c3cc(c4cccc(c4n3)NC(=O)c5cc(c6cccc(c6n5)[N+](=O)[O-])OCCCN)OCCCN)C(=O)Nc7cccc8c7nc(cc8OCCCN)C(=O)O)OCCCN |
