種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 11.02 | O=C1C(C)CC(C)CC1C(O)CC2CC(=O)N(C(=O)C2)CC(=O)OCC |
SMILES_CANONICAL | CACTVS | 3.352 | CCOC(=O)CN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@@H](C)C[C@H](C)C2=O)CC1=O |
SMILES | CACTVS | 3.352 | CCOC(=O)CN1C(=O)CC(C[CH](O)[CH]2C[CH](C)C[CH](C)C2=O)CC1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCOC(=O)CN1C(=O)CC(CC1=O)C[C@H]([C@@H]2C[C@H](C[C@@H](C2=O)C)C)O |
SMILES | OpenEye OEToolkits | 1.7.0 | CCOC(=O)CN1C(=O)CC(CC1=O)CC(C2CC(CC(C2=O)C)C)O |
InChI | InChI | 1.03 | InChI=1S/C19H29NO6/c1-4-26-18(24)10-20-16(22)8-13(9-17(20)23)7-15(21)14-6-11(2)5-12(3)19(14)25/h11-15,21H,4-10H2,1-3H3/t11-,12-,14-,15+/m0/s1 |
InChIKey | InChI | 1.03 | KWCVNASRVVSXHH-NZBPQXDJSA-N |