EQ3
Summary
| Name: | (3'R)-3'-hydroxy-beta,beta-caroten-4-one |
| Synonyms: | 3'-Hydroxyechinenone 3'-OH-Echinenone |
| Formula: | C40 H54 O2 |
| Formal charge: | 0 |
| Formula weight: | 566.856 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3'R)-3'-hydroxy-beta,beta-caroten-4-one |
| OpenEye OEToolkits | 2.0.6 | 2,4,4-trimethyl-3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(CC(O)CC(C)=C1[C@H]=[C@H]C(C)=[C@H][C@H]=[C@H]C(C)=[C@H][C@H]=[C@H][C@H]=C(C)[C@H]=[C@H][C@H]=C(C)[C@H]=[C@H]C=2C(CCC(C=2C)=O)(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1 |
| InChIKey | InChI | 1.03 | ZRCXVNZZDQGBQT-BANQPSJHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(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=CC2=C(C)C(=O)CCC2(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/C2=C(C(=O)CCC2(C)C)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=CC2=C(C(=O)CCC2(C)C)C)C)C |
