Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Oc1ccc(cc1)C4C(c5c(OC4c3ccc(OCCN2CCCC2)cc3)ccc(O)c5)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5 |
SMILES | CACTVS | 3.341 | C[CH]1[CH]([CH](Oc2ccc(O)cc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1c2cc(ccc2O[C@H]([C@H]1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1c2cc(ccc2OC(C1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O |
InChI | InChI | 1.03 | InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1 |
InChIKey | InChI | 1.03 | XPVKGTWRXBSJKO-LHXLBICKSA-N |