About [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate
[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate (PubChem CID 18611197) has the molecular formula C61H76NO7P
and a molecular weight of 966.25 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate.
Molecular Properties
| Compound Name | [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate |
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| PubChem CID | 18611197 |
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| Molecular Formula | C61H76NO7P |
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| Molecular Weight | 966.25 g/mol |
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| Exact Mass | 965.54 |
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| IUPAC Name | [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate |
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| SMILES | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C61H76NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34-47-59(63)69-58(50-66-61(55-41-28-19-29-42-55,56-43-30-20-31-44-56)57-45-32-21-33-46-57)51-68-70(64,65)67-49-48-62-60(52-35-22-16-23-36-52,53-37-24-17-25-38-53)54-39-26-18-27-40-54/h16-33,35-46,58,62H,2-15,34,47-51H2,1H3,(H,64,65)/t58-/m1/s1 |
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| InChIKey | GZQSLTHKOCBZNM-QPUWJJAWSA-N |
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| XLogP | 14.88 |
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| TPSA | 103.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 34 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 966.25 |
| LogP ≤ 5 | 14.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate?
The IUPAC name of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate (CID 18611197) is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate.
What is the SMILES notation for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate?
The canonical SMILES for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate?
The InChIKey is GZQSLTHKOCBZNM-QPUWJJAWSA-N. The full InChI is InChI=1S/C61H76NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34-47-59(63)69-58(50-66-61(55-41-28-19-29-42-55,56-43-30-20-31-44-56)57-45-32-21-33-46-57)51-68-70(64,65)67-49-48-62-60(52-35-22-16-23-36-52,53-37-24-17-25-38-53)54-39-26-18-27-40-54/h16-33,35-46,58,62H,2-15,34,47-51H2,1H3,(H,64,65)/t58-/m1/s1.
What are the key properties of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate?
[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate has a molecular weight of 966.25 g/mol, XLogP of 14.88, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] octadecanoate is sourced from PubChem (CID 18611197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).