N3A
概要
| 表記: | 2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonap hthalen-8-yl]propanoyl}amino)benzoic acid |
| 別名: | Platencin A1 |
| 組成式: | C24 H27 N O7 |
| 電荷: | 0 |
| 化学式量: | 441.474 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)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 |
| SMILES | ACDLabs | 10.04 | O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC4(C(=O)C=CC32C/C(=C)C(CC2O)CC34)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3C[C@@H]4C[C@@H](O)[C@]3(CC4=C)C=CC1=O |
| SMILES | CACTVS | 3.341 | C[C]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[CH]3C[CH]4C[CH](O)[C]3(CC4=C)C=CC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@]1([C@@H]2C[C@@H]3C[C@H]([C@]2(CC3=C)C=CC1=O)O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C2CC3CC(C2(CC3=C)C=CC1=O)O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H27NO7/c1-12-11-24-8-5-17(27)23(2,16(24)9-13(12)10-18(24)28)7-6-19(29)25-20-15(26)4-3-14(21(20)30)22(31)32/h3-5,8,13,16,18,26,28,30H,1,6-7,9-11H2,2H3,(H,25,29)(H,31,32)/t13-,16+,18-,23+,24+/m1/s1 |
| InChIKey | InChI | 1.03 | KCPPASJQWABQQM-XLJNEENLSA-N |
