HZ7
Summary
| Name: | (1R,2S,3S,4R,5S,6R)-5-{[(R)-[(2R)-2,3-bis{[(1S)-1-hydroxyoctyl]oxy}propoxy](hydroxy)phosphoryl]oxy}-2,4,6-trihydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)] |
| Formula: | C25 H53 O19 P3 |
| Formal charge: | 0 |
| Formula weight: | 750.598 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,3S,4R,5S,6R)-5-{[(R)-[(2R)-2,3-bis{[(1S)-1-hydroxyoctyl]oxy}propoxy](hydroxy)phosphoryl]oxy}-2,4,6-trihydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)] |
| OpenEye OEToolkits | 2.0.6 | [(2~{R})-2,3-bis[(1~{S})-1-oxidanyloctoxy]propyl] [(2~{R},3~{S},5~{R},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(O)C(C(C(OP(=O)(OCC(COC(CCCCCCC)O)OC(O)CCCCCCC)O)C(C1OP(O)(O)=O)O)O)OP(O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C25H53O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,18+,19+,20-,21-,22-,23-,24+,25-/m1/s1 |
| InChIKey | InChI | 1.03 | YMIVTWICVQDVIN-OZVNAFTMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC[C@@H](O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)O[C@H](O)CCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCC[CH](O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)O[CH](O)CCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCC[C@@H](O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O[C@@H](CCCCCCC)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCC(O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(CCCCCCC)O |
