45D
Summary
| Name: | beta,beta-carotene-4,4'-dione |
| Synonyms: | Isomer of Canthaxanthin |
| Formula: | C40 H52 O2 |
| Formal charge: | 0 |
| Formula weight: | 564.84 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | beta,beta-carotene-4,4'-dione |
| OpenEye OEToolkits | 1.9.2 | 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C(=O)CCC1(C)C)C)C)C)C)C)C(C)(C)CC2)C |
| InChI | InChI | 1.03 | InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ |
| InChIKey | InChI | 1.03 | FDSDTBUPSURDBL-DKLMTRRASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C |
| SMILES | CACTVS | 3.385 | CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C |
