TDC
概要
表記: | 5A,6-ANHYDROTETRACYCLINE |
組成式: | C22 H22 N2 O7 |
電荷: | 0 |
化学式量: | 426.419 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 | (4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide |
OpenEye OEToolkits | 1.5.0 | (4S,4aS,12aS)-4-dimethylamino-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide |
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(N)C3=C(O)C(N(C)C)C4Cc2c(c1cccc(O)c1c(O)c2C(=O)C4(O)C3=O)C |
SMILES_CANONICAL | CACTVS | 3.341 | CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O |
SMILES | CACTVS | 3.341 | CN(C)[CH]1[CH]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C]2(O)C(=O)C(=C1O)C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c2cccc(c2c(c3c1C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c2cccc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N)O)N(C)C)O)O |
InChI | InChI | 1.03 | InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1 |
InChIKey | InChI | 1.03 | CXCVEERYMJZMMM-DOCRCCHOSA-N |