A1JAO
Summary
| Name: | Archaetidylinositol |
| Synonyms: | [(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] [(2~{S})-3-[(3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecoxy]-2-[(3~{R},7~{R},11~{R})-3,7,11,15-tetramethyl-3-oxidanyl-hexadecoxy]propyl] hydrogen phosphate |
| Formula: | C49 H99 O12 P |
| Formal charge: | 0 |
| Formula weight: | 911.277 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] [(2~{S})-3-[(3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecoxy]-2-[(3~{R},7~{R},11~{R})-3,7,11,15-tetramethyl-3-oxidanyl-hexadecoxy]propyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C49H99O12P/c1-35(2)17-11-19-37(5)21-13-23-39(7)24-15-26-41(9)28-31-58-33-42(34-60-62(56,57)61-48-46(53)44(51)43(50)45(52)47(48)54)59-32-30-49(10,55)29-16-27-40(8)25-14-22-38(6)20-12-18-36(3)4/h35-48,50-55H,11-34H2,1-10H3,(H,56,57)/t37-,38-,39-,40-,41-,42+,43-,44-,45+,46-,47-,48-,49-/m1/s1 |
| InChIKey | InChI | 1.06 | BIMQTAPDDPVEMF-GDTUEYJVSA-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)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OCC[C@](C)(O)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)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OCC[C](C)(O)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)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OCC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OCCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O |
