AJA
Summary
| Name: | (6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-HYDROXY-6,6-DIMETHYL-6A,7,10,10A-TETRAHYDRO-6H-BENZO[C]CHROMENE-9-CARBOXYLIC ACID |
| Synonyms: | AJULEMIC ACID CT-3; IP-751; 1',1'-DIMETHYLHEPTYL-DELTA8-TETRAHYDROCANNABINOL-11-OIC ACID |
| Formula: | C25 H36 O4 |
| Formal charge: | 0 |
| Formula weight: | 400.551 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (6aR,10aR)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C3=CCC1C(c2c(OC1(C)C)cc(cc2O)C(C)(C)CCCCCC)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc2c1)C(O)=O |
| SMILES | CACTVS | 3.341 | CCCCCCC(C)(C)c1cc(O)c2[CH]3CC(=CC[CH]3C(C)(C)Oc2c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=CC3)C(=O)O)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCC(C)(C)c1cc(c2c(c1)OC(C3C2CC(=CC3)C(=O)O)(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | YCHYFHOSGQABSW-RTBURBONSA-N |
