A1L2F
Summary
| Name: | [(2~{R})-1-octadecanoyloxy-3-[oxidanyl-[(2~{R},3~{S},5~{R},6~{R})-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] nonadecanoate |
| Formula: | C46 H90 O16 P2 |
| Formal charge: | 0 |
| Formula weight: | 961.145 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-1-octadecanoyloxy-3-[oxidanyl-[(2~{R},3~{S},5~{R},6~{R})-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] nonadecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C46H90O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)45(42(50)44(46)52)61-63(53,54)55/h38,41-46,49-52H,3-37H2,1-2H3,(H,56,57)(H2,53,54,55)/t38-,41-,42+,43-,44-,45-,46+/m1/s1 |
| InChIKey | InChI | 1.06 | COUAKIOKTIUSGM-OPACOYSQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O[P](O)(O)=O)[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O |
