3ON
Summary
| Name: | (3R)-3-HYDROXY-8'-APOCAROTENOL |
| Synonyms: | (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12,16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL]-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL |
| Formula: | C30 H42 O2 |
| Formal charge: | 0 |
| Formula weight: | 434.653 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| OpenEye OEToolkits | 1.5.0 | (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-heptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC1CC(=C(\C=C\C(=C\C=C\C(=C/C=C/C=C(\C=C\C=C(/C)CO)C)C)C)C(C)(C)C1)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C\C(CO)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C |
| SMILES | CACTVS | 3.341 | CC(CO)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | 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)\CO)\C)\C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CO)C)C |
| InChI | InChI | 1.03 | InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1 |
| InChIKey | InChI | 1.03 | FNAJVVMDXCOSFY-VFGOXHQXSA-N |
