XJ7
Summary
| Name: | (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate |
| Formula: | C26 H49 O13 P |
| Formal charge: | 0 |
| Formula weight: | 600.633 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-1-butanoyloxy-3-[oxidanyl-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] tridecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCC(=O)OCC(COP(OC1C(C(C(C(O)C1O)O)O)O)(O)=O)OC(CCCCCCCCCCCC)=O |
| InChI | InChI | 1.03 | InChI=1S/C26H49O13P/c1-3-5-6-7-8-9-10-11-12-13-15-20(28)38-18(16-36-19(27)14-4-2)17-37-40(34,35)39-26-24(32)22(30)21(29)23(31)25(26)33/h18,21-26,29-33H,3-17H2,1-2H3,(H,34,35)/t18-,21-,22+,23-,24-,25+,26+/m0/s1 |
| InChIKey | InChI | 1.03 | PJDJYKJPFGJDMA-QYTLEKTISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC)CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCC(=O)O[CH](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O |
