JU1
概要
| 表記: | N-[(2S,3S,4R)-1-({4-O-[(4-tert-butylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide |
| 組成式: | C61 H113 N O9 |
| 電荷: | 0 |
| 化学式量: | 1004.551 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 | N-[(2S,3S,4R)-1-({4-O-[(4-tert-butylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{R},5~{R},6~{R})-5-[(4-~{tert}-butylphenyl)methoxy]-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexacosanamide |
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 | C2(OC(CO)C(OCc1ccc(C(C)(C)C)cc1)C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C61H113NO9/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-55(65)62-52(56(66)53(64)41-39-37-35-33-31-19-17-15-13-11-9-7-2)49-70-60-58(68)57(67)59(54(47-63)71-60)69-48-50-43-45-51(46-44-50)61(3,4)5/h43-46,52-54,56-60,63-64,66-68H,6-42,47-49H2,1-5H3,(H,62,65)/t52-,53+,54+,56-,57+,58+,59-,60-/m0/s1 |
| InChIKey | InChI | 1.03 | SSSKPQWRYUMYKD-XRRYKDCJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(cc2)C(C)(C)C)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(cc2)C(C)(C)C)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCc2ccc(cc2)C(C)(C)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(cc2)C(C)(C)C)O)O)C(C(CCCCCCCCCCCCCC)O)O |
