9YF
Summary
| Name: | (2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate |
| Formula: | C44 H85 O13 P |
| Formal charge: | 0 |
| Formula weight: | 853.112 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate |
| OpenEye OEToolkits | 2.0.6 | [(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] (9~{S})-9-methyloctadecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | P(O)(OC1C(C(C(C(O)C1O)O)O)O)(OCC(COC(CCCCCCCC(C)CCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC)=O |
| InChI | InChI | 1.03 | InChI=1S/C44H85O13P/c1-4-6-8-10-12-13-14-15-16-17-19-23-28-32-38(46)56-36(34-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)33-54-37(45)31-27-24-20-22-26-30-35(3)29-25-21-18-11-9-7-5-2/h35-36,39-44,47-51H,4-34H2,1-3H3,(H,52,53)/t35-,36+,39-,40+,41+,42+,43-,44-/m0/s1 |
| InChIKey | InChI | 1.03 | GRDWPDVMAXODDM-LZYRCPELSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@@H](C)CCCCCCCCC)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 | CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC[CH](C)CCCCCCCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@@H](C)CCCCCCCCC)COP(=O)(O)OC1[C@@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC(C)CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O |
