JTJ
Summary
| Name: | N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[(4-methylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide |
| Formula: | C58 H107 N O9 |
| Formal charge: | 0 |
| Formula weight: | 962.471 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[(4-methylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexacosanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(CC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C1C(C(C(C(O1)CO)OCc2ccc(cc2)C)O)O |
| InChI | InChI | 1.03 | InChI=1S/C58H107NO9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-53(62)59-50(54(63)51(61)39-37-35-33-31-29-17-15-13-11-9-7-5-2)47-67-58-56(65)55(64)57(52(45-60)68-58)66-46-49-43-41-48(3)42-44-49/h41-44,50-52,54-58,60-61,63-65H,4-40,45-47H2,1-3H3,(H,59,62)/t50-,51+,52+,54-,55+,56+,57-,58-/m0/s1 |
| InChIKey | InChI | 1.03 | GIVNZRSPYYODFU-NDRZXRLISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(C)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(C)cc2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCc2ccc(cc2)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(cc2)C)O)O)C(C(CCCCCCCCCCCCCC)O)O |
