A1E5V
Summary
| Name: | [(2~{R})-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-decanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] dodecanoate |
| Formula: | C42 H79 O14 P |
| Formal charge: | 0 |
| Formula weight: | 839.042 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-decanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] dodecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C42H79O14P/c1-4-7-10-13-16-18-21-22-25-28-34(43)52-31-33(54-35(44)29-26-24-20-17-14-11-8-5-2)32-53-57(50,51)56-42-40(49)38(47)37(46)39(48)41(42)55-36(45)30-27-23-19-15-12-9-6-3/h33,37-42,46-49H,4-32H2,1-3H3,(H,50,51)/t33-,37+,38+,39-,40-,41-,42+/m1/s1 |
| InChIKey | InChI | 1.06 | TZRQRTUJJJVTAX-RFVQHFLWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC(=O)CCCCCCCCC)O)O)O)O)OC(=O)CCCCCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC(=O)CCCCCCCCC)O)O)O)O)OC(=O)CCCCCCCCCC |
