Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NC2Cc1ccccc1C2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C |
InChI | InChI | 1.03 | InChI=1S/C21H31NO5/c1-21(2,3)10-9-16(23)17(24)18(25)19(27-4)20(26)22-15-11-13-7-5-6-8-14(13)12-15/h5-10,15-19,23-25H,11-12H2,1-4H3,(H,22,26)/b10-9+/t16-,17+,18-,19-/m1/s1 |
InChIKey | InChI | 1.03 | XTHOIFAGDPGJPZ-PQQJDVFMSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]([C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC1Cc2ccccc2C1 |
SMILES | CACTVS | 3.370 | CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NC1Cc2ccccc2C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NC1Cc2ccccc2C1)OC)O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C=CC(C(C(C(C(=O)NC1Cc2ccccc2C1)OC)O)O)O |