Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C1C(=C(C(=O)C(=C1CCC(O)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)CCC1=C(C)C(=O)C(=C(C)C1=O)C |
SMILES | CACTVS | 3.341 | CC(C)CCC[CH](C)CCC[CH](C)CCC[C](C)(O)CCC1=C(C)C(=O)C(=C(C)C1=O)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C |
InChI | InChI | 1.03 | InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 |
InChIKey | InChI | 1.03 | LTVDFSLWFKLJDQ-IEOSBIPESA-N |