UHP
概要
| 表記: | (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-({3,4,6-trideoxy-3-[{[1-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)amino]-beta-D-xylo-hexopyranosyl}oxy)-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside |
| 組成式: | C51 H85 N7 O17 |
| 電荷: | 0 |
| 化学式量: | 1068.257 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 | (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-({3,4,6-trideoxy-3-[{[1-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)amino]-beta-D-xylo-hexopyranosyl}oxy)-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[[[(2~{S},3~{R},4~{S},6~{R})-2-[[(2~{R},3~{S},4~{R},5~{R},8~{R},10~{R},11~{R},12~{S},13~{S},14~{R})-2-ethyl-13-[(2~{R},4~{R},5~{S},6~{S})-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,4,10-tris(oxidanyl)-15-oxidanylidene-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-oxidanyl-oxan-4-yl]-methyl-amino]methyl]-1,2,3-triazol-1-yl]-~{N}-[(1~{R},2~{R})-1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-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 | [O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O)Cn1cc(nn1)CN(C)C1CC(C)OC(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)N(C)CC(C)CC2(C)O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C51H85N7O17/c1-14-38-51(10,67)44(63)31(6)55(11)22-27(2)20-49(8,66)46(29(4)43(30(5)47(65)73-38)74-40-21-50(9,70-13)45(64)32(7)72-40)75-48-42(62)37(19-28(3)71-48)56(12)23-34-24-57(54-53-34)25-39(60)52-36(26-59)41(61)33-15-17-35(18-16-33)58(68)69/h15-18,24,27-32,36-38,40-46,48,59,61-64,66-67H,14,19-23,25-26H2,1-13H3,(H,52,60)/t27-,28-,29+,30-,31-,32+,36-,37+,38-,40+,41-,42-,43+,44-,45+,46-,48+,49-,50-,51-/m1/s1 |
| InChIKey | InChI | 1.06 | CFLQVSVZEFCGKJ-DBMBZOQASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)Cc4cn(CC(=O)N[C@H](CO)[C@H](O)c5ccc(cc5)[N+]([O-])=O)nn4)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
| SMILES | CACTVS | 3.385 | CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)Cc4cn(CC(=O)N[CH](CO)[CH](O)c5ccc(cc5)[N+]([O-])=O)nn4)[C](C)(O)C[CH](C)CN(C)[CH](C)[CH](O)[C]1(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)Cc4cn(nn4)CC(=O)N[C@H](CO)[C@@H](c5ccc(cc5)[N+](=O)[O-])O)O)(C)O)C)C)C)O)(C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)Cc4cn(nn4)CC(=O)NC(CO)C(c5ccc(cc5)[N+](=O)[O-])O)O)(C)O)C)C)C)O)(C)O |
