AUI
Summary
| Name: | 3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2-methylquinolin-4(1H)-one |
| Synonyms: | Dehydroxy-aurachin RE |
| Formula: | C25 H33 N O2 |
| Formal charge: | 0 |
| Formula weight: | 379.535 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2-methylquinolin-4(1H)-one |
| OpenEye OEToolkits | 1.7.6 | 2-methyl-3-[(2E,6E,9R)-3,7,11-trimethyl-9-oxidanyl-dodeca-2,6,10-trienyl]-1H-quinolin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2c1c(cccc1)NC(=C2C\C=C(/C)CC\C=C(/C)CC(O)\C=C(/C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H33NO2/c1-17(2)15-21(27)16-19(4)10-8-9-18(3)13-14-22-20(5)26-24-12-7-6-11-23(24)25(22)28/h6-7,10-13,15,21,27H,8-9,14,16H2,1-5H3,(H,26,28)/b18-13+,19-10+/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | ODRSQPIWTIGZOH-ZDQFAWOQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=C[C@H](O)CC(/C)=C/CCC(/C)=C/CC1=C(C)Nc2ccccc2C1=O |
| SMILES | CACTVS | 3.385 | CC(C)=C[CH](O)CC(C)=CCCC(C)=CCC1=C(C)Nc2ccccc2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=C(C(=O)c2ccccc2N1)C/C=C(\C)/CC/C=C(\C)/C[C@H](C=C(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C(C(=O)c2ccccc2N1)CC=C(C)CCC=C(C)CC(C=C(C)C)O |
