A1JAN
Summary
| Name: | Archaetidylethanolamine |
| Synonyms: | 2-azanylethyl [(2~{S})-2,3-bis[(3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecoxy]propyl] hydrogen phosphate |
| Formula: | C45 H94 N O6 P |
| Formal charge: | 0 |
| Formula weight: | 776.205 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-azanylethyl [(2~{S})-2,3-bis[(3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecoxy]propyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C45H94NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-45H,11-36,46H2,1-10H3,(H,47,48)/t39-,40-,41-,42-,43-,44-,45+/m1/s1 |
| InChIKey | InChI | 1.06 | YCISYUZWCSTBCY-FQWNWDHISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P](O)(=O)OCCN)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
| SMILES | CACTVS | 3.385 | CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCOC[CH](CO[P](O)(=O)OCCN)OCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OCCN)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)OCCN)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C |
