FW1
Summary
| Name: | Fusicoccin A aglycone |
| Synonyms: | (2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydr odicyclopenta[a,d][8]annulen-3-yl]propyl acetate |
| Formula: | C23 H36 O6 |
| Formal charge: | 0 |
| Formula weight: | 408.528 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC(C2=C1C(O)C(O)C(C3C(=CC1(C)C(O)C2)C(CC3)COC)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C23H36O6/c1-12(10-29-14(3)24)17-8-19(25)23(4)9-18-15(11-28-5)6-7-16(18)13(2)21(26)22(27)20(17)23/h9,12-13,15-16,19,21-22,25-27H,6-8,10-11H2,1-5H3/b18-9-/t12-,13-,15-,16+,19+,21-,22-,23+/m1/s1 |
| InChIKey | InChI | 1.03 | JWXDGEQLSBXQMO-FXMNBVRKSA-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@H](C)COC(C)=O |
| 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)[CH](C)COC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O)[C@H](C)COC(=O)C)O)C)COC |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)O)C(C)COC(=O)C)O)C)COC |
