FJA
Summary
| Name: | Fusicoccin J aglycone |
| Synonyms: | (1S,4R,5R,6R,6aS,9S,9aE,10aR)-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclop enta[a,d][8]annulene-1,4,5-triol |
| Formula: | C21 H34 O4 |
| Formal charge: | 0 |
| Formula weight: | 350.492 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,4R,5R,6R,6aS,9S,9aE,10aR)-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulene-1,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(C)CC3C2=CC1(C(=C(C(C)C)CC1O)C(O)C(O)C(C2CC3)C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H34O4/c1-11(2)15-8-17(22)21(4)9-16-13(10-25-5)6-7-14(16)12(3)19(23)20(24)18(15)21/h9,11-14,17,19-20,22-24H,6-8,10H2,1-5H3/b16-9-/t12-,13-,14+,17+,19-,20-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | YZZBBYUVOSVRJT-KFPAJSSTSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)C(C)C |
| SMILES | CACTVS | 3.370 | COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O)C3=C(C[CH](O)[C]3(C)C=C12)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC1C\2CCC(/C2=C/C3(C(CC(=C3C(C1O)O)C(C)C)O)C)COC |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)O)C(C)C)O)C)COC |
