07P
Summary
| Name: | N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide |
| Synonyms: | SMC124 |
| Formula: | C55 H107 N O8 |
| Formal charge: | 0 |
| Formula weight: | 910.44 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide |
| OpenEye OEToolkits | 1.7.2 | N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-decan-2-yl]hexacosanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCCCCC2CC2CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C55H107NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34-38-42-51(59)56-48(45-63-55-54(62)53(61)52(60)50(44-57)64-55)49(58)41-37-33-30-32-36-40-47-43-46(47)39-35-31-28-12-10-8-6-4-2/h46-50,52-55,57-58,60-62H,3-45H2,1-2H3,(H,56,59)/t46-,47-,48+,49-,50-,52+,53+,54-,55+/m1/s1 |
| InChIKey | InChI | 1.03 | BCHXWZQXEKOXKQ-IYKQKVLOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCC[CH]2C[CH]2CCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCC2CC2CCCCCCCCCC)O |
