[(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C81H140O17P2 — CID 156908138

About [(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 156908138) has the molecular formula C81H140O17P2 and a molecular weight of 1447.94 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 156908138
• Molecular Formula: C81H140O17P2
• Molecular Weight: 1447.94 g/mol
• Exact Mass: 1446.96
• IUPAC Name: [(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COCCCCCCC/C=C\CCCCCCC=O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C81H140O17P2/c1-4-7-10-13-16-19-22-25-27-29-31-36-40-45-50-55-60-65-79(84)92-73-78(98-81(86)67-62-57-52-47-42-37-32-30-28-26-23-20-17-14-11-8-5-2)75-96-100(89,90)94-71-76(83)70-93-99(87,88)95-74-77(97-80(85)66-61-56-51-46-41-35-24-21-18-15-12-9-6-3)72-91-69-64-59-54-49-44-39-34-33-38-43-48-53-58-63-68-82/h16-17,19-20,25-28,31-34,36-37,45,47,50,52,68,76-78,83H,4-15,18,21-24,29-30,35,38-44,46,48-49,51,53-67,69-75H2,1-3H3,(H,87,88)(H,89,90)/b19-16-,20-17-,27-25-,28-26-,34-33-,36-31-,37-32-,50-45-,52-47-/t76-,77+,78+/m0/s1
• InChIKey: CTZYCGLDCWYXSI-FZIHYWBESA-N
• XLogP: 22.21
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 75
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.94
LogP ≤ 5	22.21
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 156908138) is [(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COCCCCCCC/C=C\CCCCCCC=O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is CTZYCGLDCWYXSI-FZIHYWBESA-N. The full InChI is InChI=1S/C81H140O17P2/c1-4-7-10-13-16-19-22-25-27-29-31-36-40-45-50-55-60-65-79(84)92-73-78(98-81(86)67-62-57-52-47-42-37-32-30-28-26-23-20-17-14-11-8-5-2)75-96-100(89,90)94-71-76(83)70-93-99(87,88)95-74-77(97-80(85)66-61-56-51-46-41-35-24-21-18-15-12-9-6-3)72-91-69-64-59-54-49-44-39-34-33-38-43-48-53-58-63-68-82/h16-17,19-20,25-28,31-34,36-37,45,47,50,52,68,76-78,83H,4-15,18,21-24,29-30,35,38-44,46,48-49,51,53-67,69-75H2,1-3H3,(H,87,88)(H,89,90)/b19-16-,20-17-,27-25-,28-26-,34-33-,36-31-,37-32-,50-45-,52-47-/t76-,77+,78+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 1447.94 g/mol, XLogP of 22.21, 75 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156908138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).