D2L
Summary
| Name: | [(3R,6R)-6-methyloctan-3-yl] 2-[(2S,4S,6R)-2-[(2S)-2-ethylpentyl]-6-methyl-1-(2-oxidanylideneethyl)piperidin-4-yl]ethanesulfonate |
| Formula: | C26 H51 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 473.752 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(3~{R},6~{R})-6-methyloctan-3-yl] 2-[(2~{S},4~{S},6~{R})-2-[(2~{S})-2-ethylpentyl]-6-methyl-1-(2-oxidanylideneethyl)piperidin-4-yl]ethanesulfonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H51NO4S/c1-7-11-23(9-3)19-25-20-24(18-22(6)27(25)15-16-28)14-17-32(29,30)31-26(10-4)13-12-21(5)8-2/h16,21-26H,7-15,17-20H2,1-6H3/t21-,22-,23+,24+,25+,26-/m1/s1 |
| InChIKey | InChI | 1.03 | KIJFPQMAPUEGBO-GBYFVPISSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](CC)C[C@H]1C[C@@H](CC[S](=O)(=O)O[C@H](CC)CC[C@H](C)CC)C[C@@H](C)N1CC=O |
| SMILES | CACTVS | 3.385 | CCC[CH](CC)C[CH]1C[CH](CC[S](=O)(=O)O[CH](CC)CC[CH](C)CC)C[CH](C)N1CC=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@H](CC)C[C@H]1C[C@H](C[C@H](N1CC=O)C)CCS(=O)(=O)O[C@H](CC)CC[C@H](C)CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(CC)CC1CC(CC(N1CC=O)C)CCS(=O)(=O)OC(CC)CCC(C)CC |
