UIX
Summary
| Name: | [(1~{S},5~{R})-3,3,5-trimethyl-5-oxidanyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]cyclohexyl] ethanoate |
| Synonyms: | Dinoxanthin |
| Formula: | C42 H58 O5 |
| Formal charge: | 0 |
| Formula weight: | 642.907 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{S},5~{R})-3,3,5-trimethyl-5-oxidanyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]cyclohexyl] ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C42H58O5/c1-30(18-14-20-32(3)22-23-37-38(6,7)28-36(46-34(5)43)29-40(37,10)45)16-12-13-17-31(2)19-15-21-33(4)24-25-42-39(8,9)26-35(44)27-41(42,11)47-42/h12-22,24-25,35-36,44-45H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,25-24+,30-16+,31-17+,32-20+,33-21+/t23-,35-,36-,40+,41+,42-/m0/s1 |
| InChIKey | InChI | 1.06 | PVNVIBOWBAPFOE-GYMZYDTCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)O[C@H]1CC(C)(C)[C](=[C@@]=[CH]\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1 |
| SMILES | CACTVS | 3.385 | CC(=O)O[CH]1CC(C)(C)[C](=[C]=[CH]C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C]23O[C]2(C)C[CH](O)CC3(C)C)[C](C)(O)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)OC(=O)C)(C)O)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)OC(=O)C)(C)C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C |
