8MM
概要
| 表記: | (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside |
| 別名: | N2'-acetylgentamicin C1A |
| 組成式: | C21 H41 N5 O8 |
| 電荷: | 0 |
| 化学式量: | 491.579 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,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{R},3~{R},6~{S})-6-(aminomethyl)-2-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-3-[(2~{R},3~{R},4~{R},5~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxan-3-yl]ethanamide |
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 | C1CC(OC(C1NC(C)=O)OC3C(C(OC2C(O)C(NC)C(C)(O)CO2)C(CC3N)N)O)CN |
| InChI | InChI | 1.03 | InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 |
| InChIKey | InChI | 1.03 | RLGSXXMFPPOROB-JOYMZIHVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3NC(C)=O)[C@@H]2O |
| SMILES | CACTVS | 3.385 | CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CN)CC[CH]3NC(C)=O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@@H]1CC[C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)CN |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC1CCC(OC1OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)CN |
