JQ6
Summary
| Name: | [(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate |
| Formula: | C39 H73 N2 O15 P |
| Formal charge: | 0 |
| Formula weight: | 840.975 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C39H73N2O15P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34(45)41-35-37(47)36(46)32(25-42)55-39(35)52-28-33(38(48)40-24-22-8-6-2)56-57(49,50)53-27-31(54-30(4)44)26-51-29(3)43/h31-33,35-37,39,42,46-47H,5-28H2,1-4H3,(H,40,48)(H,41,45)(H,49,50)/t31-,32-,33-,35-,36+,37-,39+/m0/s1 |
| InChIKey | InChI | 1.06 | ZPGLDLNPYVCZJR-XTLGHBECSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1OC[C@H](O[P](O)(=O)OC[C@H](COC(C)=O)OC(C)=O)C(=O)NCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC[CH](O[P](O)(=O)OC[CH](COC(C)=O)OC(C)=O)C(=O)NCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1OC[C@@H](C(=O)NCCCCC)OP(=O)(O)OC[C@H](COC(=O)C)OC(=O)C)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)NC1C(C(C(OC1OCC(C(=O)NCCCCC)OP(=O)(O)OCC(COC(=O)C)OC(=O)C)CO)O)O |
