Z69
Summary
| Name: | (1S,2R,3R,4S,5R,6S)-2-(alpha-L-allopyranosyloxy)-3,4,5-trihydroxy-6-({6-O-[(1R)-1-hydroxyhexadecyl]-beta-L-gulopyranosyl}oxy)cyclohexyl (2R)-2-{[(1S)-1-hydroxyhexadecyl]oxy}-3-{[(1S,10S)-1-hydroxy-10-methyloctadecyl]oxy}propyl hydrogen (R)-phosphate |
| Formula: | C72 H141 O24 P |
| Formal charge: | 0 |
| Formula weight: | 1421.849 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R,3R,4S,5R,6S)-2-(alpha-L-allopyranosyloxy)-3,4,5-trihydroxy-6-({6-O-[(1R)-1-hydroxyhexadecyl]-beta-L-gulopyranosyl}oxy)cyclohexyl (2R)-2-{[(1S)-1-hydroxyhexadecyl]oxy}-3-{[(1S,10S)-1-hydroxy-10-methyloctadecyl]oxy}propyl hydrogen (R)-phosphate |
| OpenEye OEToolkits | 1.7.0 | [(2R)-2-[(1S)-1-hydroxyhexadecoxy]-3-[(1S,10S)-1-hydroxy-10-methyl-octadecoxy]propyl] [(1S,2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(1R)-1-hydroxyhexadecoxy]methyl]oxan-2-yl]oxy-6-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-cyclohexyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OCC(OC(O)CCCCCCCCCCCCCCC)COC(O)CCCCCCCCC(C)CCCCCCCC)(O)OC3C(OC1OC(C(O)C(O)C1O)COC(O)CCCCCCCCCCCCCCC)C(O)C(O)C(O)C3OC2OC(CO)C(O)C(O)C2O |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCCCC[C@H](O)OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](CO[C@H](O)CCCCCCCC[C@@H](C)CCCCCCCC)O[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCCC[CH](O)OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]2O[P](O)(=O)OC[CH](CO[CH](O)CCCCCCCC[CH](C)CCCCCCCC)O[CH](O)CCCCCCCCCCCCCCC)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCCCC[C@H](O)OC[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@H]([C@H]([C@@H]2O[P@](=O)(O)OC[C@@H](CO[C@@H](CCCCCCCC[C@@H](C)CCCCCCCC)O)O[C@@H](CCCCCCCCCCCCCCC)O)O[C@H]3[C@H]([C@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCCCCCC(O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2OP(=O)(O)OCC(COC(CCCCCCCCC(C)CCCCCCCC)O)OC(CCCCCCCCCCCCCCC)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C72H141O24P/c1-5-8-11-14-17-19-21-23-25-27-29-35-41-46-57(75)89-51-55-60(78)62(80)67(85)72(93-55)95-69-65(83)63(81)64(82)68(94-71-66(84)61(79)59(77)54(48-73)92-71)70(69)96-97(86,87)90-50-53(91-58(76)47-42-37-30-28-26-24-22-20-18-15-12-9-6-2)49-88-56(74)45-40-36-32-31-34-39-44-52(4)43-38-33-16-13-10-7-3/h52-85H,5-51H2,1-4H3,(H,86,87)/t52-,53+,54-,55-,56-,57+,58-,59-,60+,61-,62-,63-,64+,65+,66-,67-,68+,69-,70-,71-,72+/m0/s1 |
| InChIKey | InChI | 1.03 | BAUIYLWUNSEMCF-OVJHHBNUSA-N |
