LX3
Summary
| Name: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol |
| Formula: | C28 H42 O3 |
| Formal charge: | 0 |
| Formula weight: | 426.631 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H42O3/c1-5-6-13-23(15-16-24-19-26(29)20-27(30)21(24)2)25-14-10-12-22(18-25)11-8-7-9-17-28(3,4)31/h10,12,14-16,18,26-27,29-31H,2,5-9,11,13,17,19-20H2,1,3-4H3/b23-15+,24-16-/t26-,27+/m1/s1 |
| InChIKey | InChI | 1.03 | UWAWDTCFOCGFNY-NTWKYLMFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2 |
| SMILES | CACTVS | 3.385 | CCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCCCCC(C)(C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)O |
