FJM
Summary
| Name: | (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(8-phenyloctyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name) |
| Formula: | C36 H62 N2 O10 |
| Formal charge: | 0 |
| Formula weight: | 682.885 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(8-phenyloctyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | (5~{R},6~{S},7~{S})-8-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-(octanoylamino)-5,6-bis(oxidanyl)-~{N}-(8-phenyloctyl)octanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(O)C(OC(C(C1O)O)OCC(C(C(CCCC(=O)NCCCCCCCCc2ccccc2)O)O)NC(=O)CCCCCCC)CO |
| InChI | InChI | 1.03 | InChI=1S/C36H62N2O10/c1-2-3-4-7-14-21-31(42)38-27(25-47-36-35(46)34(45)33(44)29(24-39)48-36)32(43)28(40)20-16-22-30(41)37-23-15-9-6-5-8-11-17-26-18-12-10-13-19-26/h10,12-13,18-19,27-29,32-36,39-40,43-46H,2-9,11,14-17,20-25H2,1H3,(H,37,41)(H,38,42)/t27-,28+,29+,32-,33-,34-,35+,36-/m0/s1 |
| InChIKey | InChI | 1.03 | YXTGPCVEWLUAKA-JGTBCGKBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC(=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)NCCCCCCCCc2ccccc2 |
| SMILES | CACTVS | 3.385 | CCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCCCCCCCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCC(=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)NCCCCCCCCc2ccccc2)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCCCc2ccccc2)O)O |
