D2Y
概要
表記: | methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranoside |
組成式: | C20 H32 N2 O13 |
電荷: | 0 |
化学式量: | 508.474 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranoside |
OpenEye OEToolkits | 2.0.7 | (2~{S},4~{a}~{R},6~{S},7~{S},8~{R},8~{a}~{S})-7-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-6-methoxy-4-oxidanyl-oxan-3-yl]oxy-2-methyl-8-oxidanyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-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 | CC(=O)NC1C(O)C(OC2OC3COC(C)(OC3C(O)C2NC(C)=O)C(=O)O)C(CO)OC1OC |
InChI | InChI | 1.03 | InChI=1S/C20H32N2O13/c1-7(24)21-11-13(26)15(9(5-23)32-17(11)30-4)34-18-12(22-8(2)25)14(27)16-10(33-18)6-31-20(3,35-16)19(28)29/h9-18,23,26-27H,5-6H2,1-4H3,(H,21,24)(H,22,25)(H,28,29)/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+,20+/m1/s1 |
InChIKey | InChI | 1.03 | UVHDIWJHCZODAO-MYXXRMNRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@H](O)[C@H]1NC(C)=O |
SMILES | CACTVS | 3.385 | CO[CH]1O[CH](CO)[CH](O[CH]2O[CH]3CO[C](C)(O[CH]3[CH](O)[CH]2NC(C)=O)C(O)=O)[CH](O)[CH]1NC(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O2)(C)C(=O)O)O[C@H]1O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC)CO)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(C2C(COC(O2)(C)C(=O)O)OC1OC3C(OC(C(C3O)NC(=O)C)OC)CO)O |