9TN
Summary
| Name: | DEBUTANOYL THAPSIGARGIN |
| Formula: | C30 H44 O11 |
| Formal charge: | 0 |
| Formula weight: | 580.664 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetyloxy-3,6,9-trimethyl-8-[(~{E})-2-methylbut-2-enoyl]oxy-3,3~{a},4-tris(oxidanyl)-2-oxidanylidene-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-7-yl] octanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H44O11/c1-8-10-11-12-13-14-20(33)38-24-22-21(17(4)23(24)39-26(34)16(3)9-2)25-30(37,29(7,36)27(35)40-25)19(32)15-28(22,6)41-18(5)31/h9,19,22-25,32,36-37H,8,10-15H2,1-7H3/b16-9+/t19-,22+,23-,24-,25-,28-,29+,30+/m0/s1 |
| InChIKey | InChI | 1.06 | UBPDDZPGODTCDF-NPAVTDDVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(/C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](O)C[C@](C)(OC(C)=O)[C@@H]12)C |
| SMILES | CACTVS | 3.385 | CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](O)C[C](C)(OC(C)=O)[CH]12)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C/C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)O)([C@](C(=O)O3)(C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)O)(C(C(=O)O3)(C)O)O |
