Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c2(cc(cc3CC(CC1CCCC(C)O1)OC(c23)=O)O)O |
InChI | InChI | 1.03 | InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13-/m1/s1 |
InChIKey | InChI | 1.03 | WOMKDMUZNBFXKG-JIMOISOXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCC[C@@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 |
SMILES | CACTVS | 3.385 | C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(O)c3C(=O)O2)O1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CCC[C@H](O1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O |