ET4
Summary
| Name: | (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol |
| Synonyms: | Diatoxanthin |
| Formula: | C40 H54 O2 |
| Formal charge: | 0 |
| Formula weight: | 566.856 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 |
| InChIKey | InChI | 1.06 | HNYJHQMUSVNWPV-DRCJTWAYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=C/C=C/C=C(C)/C=C/C=C(C)/C#CC1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C |
| SMILES | CACTVS | 3.385 | CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2(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#CC2=C(C[C@H](CC2(C)C)O)C)/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)C#CC2=C(CC(CC2(C)C)O)C)C)C |
