8TU
Summary
| Name: | (6R,8S,9S)-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid |
| Formula: | C16 H32 O6 |
| Formal charge: | 0 |
| Formula weight: | 320.422 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (6~{R},8~{S},9~{S})-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H32O6/c1-3-6-12(10-16(2,21)22)13(11-17)9-14(18)7-4-5-8-15(19)20/h12-14,17-18,21-22H,3-11H2,1-2H3,(H,19,20)/t12-,13+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | XPIGONIHXZGSPX-BFHYXJOUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H](CC(C)(O)O)[C@@H](CO)C[C@H](O)CCCCC(O)=O |
| SMILES | CACTVS | 3.385 | CCC[CH](CC(C)(O)O)[CH](CO)C[CH](O)CCCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC[C@@H](CC(C)(O)O)[C@H](C[C@@H](CCCCC(=O)O)O)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCC(CC(C)(O)O)C(CC(CCCCC(=O)O)O)CO |
