RHR
Summary
| Name: | (2S)-3-{[(3R,7S,11S,15S)-3,7,11,15,19-pentamethylicosyl]oxy}-2-{[(2R,6S,10S,14R)-2,6,10,14,18-pentamethylnonadecyl]oxy}propyl dihydrogen phosphate |
| Formula: | C52 H107 O6 P |
| Formal charge: | 0 |
| Formula weight: | 859.376 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-3-{[(3R,7S,11S,15S)-3,7,11,15,19-pentamethylicosyl]oxy}-2-{[(2R,6S,10S,14R)-2,6,10,14,18-pentamethylnonadecyl]oxy}propyl dihydrogen phosphate |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-3-[(3~{R},7~{S},11~{S},15~{S})-3,7,11,15,19-pentamethylicosoxy]-2-[(2~{R},6~{S},10~{S},14~{R})-2,6,10,14,18-pentamethylnonadecoxy]propyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(OCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)COP(O)(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C52H107O6P/c1-42(2)21-13-23-44(5)25-15-27-46(7)29-17-31-48(9)33-19-35-50(11)37-38-56-40-52(41-58-59(53,54)55)57-39-51(12)36-20-34-49(10)32-18-30-47(8)28-16-26-45(6)24-14-22-43(3)4/h42-52H,13-41H2,1-12H3,(H2,53,54,55)/t44-,45+,46-,47-,48-,49-,50+,51+,52-/m0/s1 |
| InChIKey | InChI | 1.06 | LOOIOWMHQRRBDQ-UYUJORPFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P](O)(O)=O)OC[C@H](C)CCC[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)CCC[CH](C)CCOC[CH](CO[P](O)(O)=O)OC[CH](C)CCC[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)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)O)OC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCCC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)O)OCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C |
