GHJ
概要
| 表記: | (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide |
| 組成式: | C29 H53 N5 O7 S |
| 電荷: | 0 |
| 化学式量: | 615.825 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 | (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide |
| OpenEye OEToolkits | 2.0.6 | (3~{R},3~{a}~{R},6~{a}~{S})-~{N}-[(2~{R})-1-[[(4~{S},5~{S},7~{R})-2,7-dimethyl-8-[[(2~{S})-3-methyl-1-(2-methylpropylamino)-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-8-oxidanylidene-octan-4-yl]amino]-3-methylsulfanyl-1-oxidanylidene-propan-2-yl]-2,3,3~{a},4,5,6~{a}-hexahydrofuro[3,2-d][1,2]oxazole-3-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 | 12.01 | N1C(C2C(O1)OCC2)C(=O)NC(CSC)C(=O)NC(CC(C)C)C(CC(C(=O)NC(C(=O)NCC(C)C)C(C)C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C29H53N5O7S/c1-15(2)11-20(22(35)12-18(7)25(36)33-23(17(5)6)27(38)30-13-16(3)4)31-26(37)21(14-42-8)32-28(39)24-19-9-10-40-29(19)41-34-24/h15-24,29,34-35H,9-14H2,1-8H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36)/t18-,19-,20+,21+,22+,23+,24-,29+/m1/s1 |
| InChIKey | InChI | 1.03 | FHZUZMVZKPPWHG-VRUQXOILSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSC[C@H](NC(=O)[C@@H]1NO[C@@H]2OCC[C@H]12)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C |
| SMILES | CACTVS | 3.385 | CSC[CH](NC(=O)[CH]1NO[CH]2OCC[CH]12)C(=O)N[CH](CC(C)C)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C(=O)NCC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CSC)NC(=O)[C@H]1[C@H]2CCO[C@H]2ON1)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NCC(C)C)O)NC(=O)C(CSC)NC(=O)C1C2CCOC2ON1 |
