DD6
Summary
| Name: | (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol |
| Synonyms: | Diadinoxanthin |
| Formula: | C40 H54 O3 |
| Formal charge: | 0 |
| Formula weight: | 582.855 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol |
| OpenEye OEToolkits | 2.0.6 | (1~{R},3~{S},6~{S})-1,5,5-trimethyl-6-[(1~{Z},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]-7-oxabicyclo[4.1.0]heptan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC([C@H]=C[C@H]=C(C#CC=1C(C)(C)CC(CC=1C)O)C)=[C@H]C=[C@H]\C=C(/C)\C=C\C=C(/C)\C=C/C32OC2(CC(CC3(C)C)O)C |
| InChI | InChI | 1.03 | InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23-,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 |
| InChIKey | InChI | 1.03 | OGHZCSINIMWCSB-WMTIXGNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(C#CC(\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)(C)C[C@H](O)C1 |
| SMILES | CACTVS | 3.385 | CC1=C(C#CC(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)(C)C[CH](O)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | 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@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C |
