JPX
Summary
| Name: | [(2~{S})-3-[[(2~{S})-3-[(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(propanoylamino)oxan-2-yl]oxy-1-oxidanylidene-1-(pentadecylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-octanoyloxy-propyl] decanoate |
| Formula: | C48 H91 N2 O15 P |
| Formal charge: | 0 |
| Formula weight: | 967.214 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-3-[[(2~{S})-3-[(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(propanoylamino)oxan-2-yl]oxy-1-oxidanylidene-1-(pentadecylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-octanoyloxy-propyl] decanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C48H91N2O15P/c1-5-9-12-15-17-18-19-20-21-22-24-27-30-33-49-47(57)40(37-61-48-44(50-41(52)8-4)46(56)45(55)39(34-51)64-48)65-66(58,59)62-36-38(63-43(54)32-29-25-14-11-7-3)35-60-42(53)31-28-26-23-16-13-10-6-2/h38-40,44-46,48,51,55-56H,5-37H2,1-4H3,(H,49,57)(H,50,52)(H,58,59)/t38-,39-,40-,44-,45+,46-,48-/m0/s1 |
| InChIKey | InChI | 1.06 | BORXCJRMZBMSCX-GUINJWSRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCNC(=O)[C@H](CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(=O)CC)O[P](O)(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCNC(=O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(=O)CC)O[P](O)(=O)OC[CH](COC(=O)CCCCCCCCC)OC(=O)CCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCNC(=O)[C@H](CO[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)NC(=O)CC)OP(=O)(O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCNC(=O)C(COC1C(C(C(C(O1)CO)O)O)NC(=O)CC)OP(=O)(O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCC |
