A1LZG
Summary
| Name: | (3aR,5R,5aR,8R,8aR,9aR)-5-methanoyl-8,9a-dimethyl-2-propan-2-yl-3,3a,4,5,5a,6,7,8,8a,9-decahydrocyclopenta[g]azulene-1-carboxylic acid |
| Formula: | C20 H30 O3 |
| Formal charge: | 0 |
| Formula weight: | 318.45 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{R},5~{R},5~{a}~{R},8~{R},8~{a}~{R},9~{a}~{R})-5-methanoyl-8,9~{a}-dimethyl-2-propan-2-yl-3,3~{a},4,5,5~{a},6,7,8,8~{a},9-decahydrocyclopenta[g]azulene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H30O3/c1-11(2)16-8-14-7-13(10-21)15-6-5-12(3)17(15)9-20(14,4)18(16)19(22)23/h10-15,17H,5-9H2,1-4H3,(H,22,23)/t12-,13+,14-,15+,17-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | WHZYJBLNTIYKIO-JXWLXEMXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C1=C(C(O)=O)[C@]2(C)C[C@@H]3[C@H](C)CC[C@H]3[C@@H](C[C@@H]2C1)C=O |
| SMILES | CACTVS | 3.385 | CC(C)C1=C(C(O)=O)[C]2(C)C[CH]3[CH](C)CC[CH]3[CH](C[CH]2C1)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@H](C[C@H]2C=O)CC(=C3C(=O)O)C(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC2C1CC3(C(CC2C=O)CC(=C3C(=O)O)C(C)C)C |
