A1L2F
[(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
| Created: | 2024-06-13 |
| Last modified: | 2025-03-12 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 154 |
| Chiral Atom Count | 5 |
| Bond Count | 154 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | [(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 |
| Molecular Weight | 961.145 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| 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 | 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 |
| Canonical SMILES | 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 |
| Canonical SMILES | 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 |
| 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 |
