QOD
Summary
| Name: | (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide |
| Formula: | C40 H79 N O9 |
| Formal charge: | 0 |
| Formula weight: | 718.057 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-~{N}-[(2~{S},3~{R})-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-15-methyl-3-oxidanyl-hexadecan-2-yl]-3-oxidanyl-heptadecanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(NC(=O)CC(CCCCCCCCCCCCCC)O)C(CCCCCCCCCCCC(C)C)O)OC1OC(C(C(C1O)O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C40H79NO9/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-32(43)28-36(45)41-33(30-49-40-39(48)38(47)37(46)35(29-42)50-40)34(44)27-24-21-18-15-12-13-16-19-22-25-31(2)3/h31-35,37-40,42-44,46-48H,4-30H2,1-3H3,(H,41,45)/t32-,33+,34-,35-,37+,38+,39-,40+/m1/s1 |
| InChIKey | InChI | 1.03 | OXDHWVALGDXDDK-OGMOURDSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCC(C)C |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCC[CH](O)CC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCC(C)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCC(CC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCC(C)C)O)O |
