A1ELD
Summary
| Name: | (2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-2-[(1~{Z},3~{Z},5~{E})-8-methoxy-4,8-dimethyl-nona-1,3,5-trienyl]-6,11,15-trimethyl-17-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]heptadeca-2,4,6,8,10,12,14,16-octaenal |
| Formula: | C41 H56 O3 |
| Formal charge: | 0 |
| Formula weight: | 596.882 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-2-[(1~{Z},3~{Z},5~{E})-8-methoxy-4,8-dimethyl-nona-1,3,5-trienyl]-6,11,15-trimethyl-17-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]heptadeca-2,4,6,8,10,12,14,16-octaenal |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C41H56O3/c1-32(19-13-20-35(4)26-27-39-36(5)29-38(43)30-40(39,6)7)17-11-12-18-33(2)21-14-24-37(31-42)25-15-22-34(3)23-16-28-41(8,9)44-10/h11-27,31,38,43H,28-30H2,1-10H3/b12-11+,19-13+,21-14+,23-16+,25-15-,27-26+,32-17+,33-18+,34-22-,35-20+,37-24-/t38-/m1/s1 |
| InChIKey | InChI | 1.06 | DFOYVSCLGRVGJK-PCDZQMFBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(C)(C)C/C=C/C(C)=C\C=C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C |
| SMILES | CACTVS | 3.385 | COC(C)(C)CC=CC(C)=CC=CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C=C\C=C(\C)/C=C/CC(C)(C)OC)\C=O)/C)/C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C=CC=C(C)C=CCC(C)(C)OC)C=O)C)C |
