[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate

C80H156O17P2 — CID 156935243

About [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate

[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate (PubChem CID 156935243) has the molecular formula C80H156O17P2 and a molecular weight of 1452.06 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate
• PubChem CID: 156935243
• Molecular Formula: C80H156O17P2
• Molecular Weight: 1452.06 g/mol
• Exact Mass: 1451.08
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C80H156O17P2/c1-5-9-13-17-21-25-29-32-34-36-37-39-41-44-47-51-55-59-63-67-80(85)97-76(71-91-78(83)65-61-57-53-49-45-43-40-38-35-33-30-26-22-18-14-10-6-2)73-95-99(88,89)93-69-74(81)68-92-98(86,87)94-72-75(70-90-77(82)64-60-56-52-48-28-24-20-16-12-8-4)96-79(84)66-62-58-54-50-46-42-31-27-23-19-15-11-7-3/h74-76,81H,5-73H2,1-4H3,(H,86,87)(H,88,89)/t74-,75+,76+/m0/s1
• InChIKey: GFVJAONJNUXHJY-KONJBINYSA-N
• XLogP: 24.18
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 81
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.06
LogP ≤ 5	24.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate (CID 156935243) is [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate?

The InChIKey is GFVJAONJNUXHJY-KONJBINYSA-N. The full InChI is InChI=1S/C80H156O17P2/c1-5-9-13-17-21-25-29-32-34-36-37-39-41-44-47-51-55-59-63-67-80(85)97-76(71-91-78(83)65-61-57-53-49-45-43-40-38-35-33-30-26-22-18-14-10-6-2)73-95-99(88,89)93-69-74(81)68-92-98(86,87)94-72-75(70-90-77(82)64-60-56-52-48-28-24-20-16-12-8-4)96-79(84)66-62-58-54-50-46-42-31-27-23-19-15-11-7-3/h74-76,81H,5-73H2,1-4H3,(H,86,87)(H,88,89)/t74-,75+,76+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate?

[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate has a molecular weight of 1452.06 g/mol, XLogP of 24.18, 81 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 156935243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).