49X
Summary
| Name: | (1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol |
| Synonyms: | GCK152 |
| Formula: | C39 H67 N O8 |
| Formal charge: | 0 |
| Formula weight: | 677.951 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol |
| OpenEye OEToolkits | 1.9.2 | N-[(E,3S,4S,5R)-1-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4,5-bis(oxidanyl)nonadec-1-en-3-yl]-8-phenyl-octanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(/C=C/C1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C39H67NO8/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-32(42)36(44)31(27-28-33-37(45)39(47)38(46)34(29-41)48-33)40-35(43)26-21-15-12-13-17-22-30-23-18-16-19-24-30/h16,18-19,23-24,27-28,31-34,36-39,41-42,44-47H,2-15,17,20-22,25-26,29H2,1H3,(H,40,43)/b28-27+/t31-,32+,33+,34+,36-,37-,38-,39+/m0/s1 |
| InChIKey | InChI | 1.03 | RWGUVAAXYHWJFZ-CSYYKWSVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](NC(=O)CCCCCCCc1ccccc1)/C=C/[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](NC(=O)CCCCCCCc1ccccc1)C=C[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCCCCCCCCCCCCC[C@H]([C@H]([C@H](/C=C/[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCc2ccccc2)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCCCCCCCCCCCCC(C(C(C=CC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCc2ccccc2)O)O |
