27H
Summary
| Name: | ferutinine |
| Synonyms: | (3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate |
| Formula: | C22 H30 O4 |
| Formal charge: | 0 |
| Formula weight: | 358.471 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate |
| OpenEye OEToolkits | 1.7.6 | [(3R,3aS,4S,8aR)-6,8a-dimethyl-3-oxidanyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-oxidanylbenzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC1C2C(CC=C(C)C1)(CCC2(O)C(C)C)C)c3ccc(O)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | CYSHNJQMYORNJI-YUVXSKOASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](OC(=O)c3ccc(O)cc3)[C@@H]12 |
| SMILES | CACTVS | 3.385 | CC(C)[C]1(O)CC[C]2(C)CC=C(C)C[CH](OC(=O)c3ccc(O)cc3)[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CCC2(CCC(C2C(C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C |
