EIB
Summary
| Name: | [(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate |
| Synonyms: | Bound form of Eupalinolide B |
| Formula: | C24 H32 O9 |
| Formal charge: | 0 |
| Formula weight: | 464.505 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(3~{S},3~{a}~{R},4~{R},6~{Z},9~{S},10~{E},11~{a}~{R})-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3~{a},4,5,8,9,11~{a}-hexahydro-3~{H}-cyclodeca[b]furan-4-yl] (~{E})-2-methyl-4-oxidanyl-but-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H32O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,15,19-22,25H,7,9,11-12H2,1-5H3/b13-8+,14-10+,18-6-/t15-,19-,20+,21+,22-/m0/s1 |
| InChIKey | InChI | 1.03 | OODVVMBLOMLDHK-QIQWNYEBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1[C@@H]2[C@@H](C\C(=C\C[C@H](OC(C)=O)/C(=C/[C@H]2OC1=O)C)COC(C)=O)OC(=O)/C(C)=C/CO |
| SMILES | CACTVS | 3.385 | C[CH]1[CH]2[CH](CC(=CC[CH](OC(C)=O)C(=C[CH]2OC1=O)C)COC(C)=O)OC(=O)C(C)=CCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@@H]2[C@@H](C/C(=C/C[C@@H](/C(=C/[C@H]2OC1=O)/C)OC(=O)C)/COC(=O)C)OC(=O)/C(=C/CO)/C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C2C(CC(=CCC(C(=CC2OC1=O)C)OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C |
