JTM
Summary
| Name: | N-[(2S,3S,4R)-1-({4-O-[(4-chlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide |
| Formula: | C57 H104 Cl N O9 |
| Formal charge: | 0 |
| Formula weight: | 982.89 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3S,4R)-1-({4-O-[(4-chlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-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})-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)-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 | C2(OC(CO)C(OCc1ccc(Cl)cc1)C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C57H104ClNO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52(62)59-49(53(63)50(61)38-36-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-55(65)54(64)56(51(44-60)68-57)66-45-47-40-42-48(58)43-41-47/h40-43,49-51,53-57,60-61,63-65H,3-39,44-46H2,1-2H3,(H,59,62)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1 |
| InChIKey | InChI | 1.03 | CFQJQRHBXFESJN-VSVWWTSQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(Cl)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(Cl)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)Cl)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)Cl)O)O)C(C(CCCCCCCCCCCCCC)O)O |
