A1EOT
Summary
| Name: | [(2~{R})-1-[[(1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-heptanoyloxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-3-decoxy-propan-2-yl] nonanoate |
| Formula: | C41 H78 N O17 P |
| Formal charge: | 0 |
| Formula weight: | 888.028 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-1-[[(1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-heptanoyloxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-3-decoxy-propan-2-yl] nonanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C41H78NO17P/c1-4-7-10-13-15-16-18-21-24-53-26-28(55-30(44)22-20-17-14-11-8-5-2)27-54-60(51,52)59-40-38(57-31(45)23-19-12-9-6-3)36(49)35(48)37(50)39(40)58-41-32(42)34(47)33(46)29(25-43)56-41/h28-29,32-41,43,46-50H,4-27,42H2,1-3H3,(H,51,52)/t28-,29-,32-,33-,34-,35-,36-,37+,38-,39-,40-,41-/m1/s1 |
| InChIKey | InChI | 1.06 | GQWMWLKRVNYQIF-NZXSFBBLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCOC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCC)OC(=O)CCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2N)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)CCCCCC)OC(=O)CCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCOC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC(=O)CCCCCC)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)OC(=O)CCCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCOCC(COP(=O)(O)OC1C(C(C(C(C1OC(=O)CCCCCC)O)O)O)OC2C(C(C(C(O2)CO)O)O)N)OC(=O)CCCCCCCC |
