[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C79H140O17P2 — CID 156908124

About [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 156908124) has the molecular formula C79H140O17P2 and a molecular weight of 1423.92 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 156908124
• Molecular Formula: C79H140O17P2
• Molecular Weight: 1423.92 g/mol
• Exact Mass: 1422.96
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (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)O[C@H](COCCCCCCCCC/C=C\CCCCCCC=O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COCCCCCCC/C=C\CCCCCCC=O)OCCCCCCC/C=C\CCCCCCC=O
• InChI: InChI=1S/C79H140O17P2/c1-2-3-4-5-6-7-8-9-10-11-14-21-28-35-42-49-56-63-79(84)96-78(73-90-68-61-54-47-40-33-25-18-13-12-15-22-29-36-43-50-57-64-80)75-95-98(87,88)93-71-76(83)70-92-97(85,86)94-74-77(91-69-62-55-48-41-34-27-20-17-24-31-38-45-52-59-66-82)72-89-67-60-53-46-39-32-26-19-16-23-30-37-44-51-58-65-81/h6-7,9-10,12,14-17,19-21,35,42,64-66,76-78,83H,2-5,8,11,13,18,22-34,36-41,43-63,67-75H2,1H3,(H,85,86)(H,87,88)/b7-6-,10-9-,15-12-,19-16-,20-17-,21-14-,42-35-/t76-,77+,78+/m0/s1
• InChIKey: QQQMYFWSFRODQH-LJDFXPBNSA-N
• XLogP: 21.18
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 79
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.92
LogP ≤ 5	21.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 156908124) is [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (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)O[C@H](COCCCCCCCCC/C=C\CCCCCCC=O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COCCCCCCC/C=C\CCCCCCC=O)OCCCCCCC/C=C\CCCCCCC=O.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is QQQMYFWSFRODQH-LJDFXPBNSA-N. The full InChI is InChI=1S/C79H140O17P2/c1-2-3-4-5-6-7-8-9-10-11-14-21-28-35-42-49-56-63-79(84)96-78(73-90-68-61-54-47-40-33-25-18-13-12-15-22-29-36-43-50-57-64-80)75-95-98(87,88)93-71-76(83)70-92-97(85,86)94-74-77(91-69-62-55-48-41-34-27-20-17-24-31-38-45-52-59-66-82)72-89-67-60-53-46-39-32-26-19-16-23-30-37-44-51-58-65-81/h6-7,9-10,12,14-17,19-21,35,42,64-66,76-78,83H,2-5,8,11,13,18,22-34,36-41,43-63,67-75H2,1H3,(H,85,86)(H,87,88)/b7-6-,10-9-,15-12-,19-16-,20-17-,21-14-,42-35-/t76-,77+,78+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 1423.92 g/mol, XLogP of 21.18, 79 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)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156908124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).