ELM
Summary
| Name: | N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetra hydro-2H-pyran-2-yl]oxy}octan-2-yl]dodecanamide |
| Synonyms: | aGSA[12,6P] |
| Formula: | C38 H66 N2 O10 |
| Formal charge: | 0 |
| Formula weight: | 710.938 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]dodecanamide (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)-8-oxidanylidene-8-(6-phenylhexylamino)octan-2-yl]dodecanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CCCCCCCCCC)C(NC(C(O)C(O)CCCC(=O)NCCCCCCc1ccccc1)COC2OC(C(C(C2O)O)O)CO)=O |
| InChI | InChI | 1.03 | InChI=1S/C38H66N2O10/c1-2-3-4-5-6-7-8-9-16-23-33(44)40-29(27-49-38-37(48)36(47)35(46)31(26-41)50-38)34(45)30(42)22-18-24-32(43)39-25-17-11-10-13-19-28-20-14-12-15-21-28/h12,14-15,20-21,29-31,34-38,41-42,45-48H,2-11,13,16-19,22-27H2,1H3,(H,39,43)(H,40,44)/t29-,30+,31+,34-,35-,36-,37+,38-/m0/s1 |
| InChIKey | InChI | 1.03 | IUMALAAYPYPBAP-RYYFEHCXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2 |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCCCCCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCCCCc2ccccc2)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)O |
