[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

C42H73O11P — CID 156971956

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (PubChem CID 156971956) has the molecular formula C42H73O11P and a molecular weight of 785.01 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• PubChem CID: 156971956
• Molecular Formula: C42H73O11P
• Molecular Weight: 785.01 g/mol
• Exact Mass: 784.49
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C42H73O11P/c1-3-5-7-8-9-10-11-12-15-19-22-25-29-33-42(47)53-40(37-52-54(48,49)51-35-39(45)34-43)36-50-41(46)32-28-24-21-18-16-13-14-17-20-23-27-31-38(44)30-26-6-4-2/h13-14,18,20-21,23,27,31,39-40,43,45H,3-12,15-17,19,22,24-26,28-30,32-37H2,1-2H3,(H,48,49)/b14-13-,21-18-,23-20-,31-27+/t39-,40+/m0/s1
• InChIKey: FIWOQFLYMYKGLT-PAYMEOBSSA-N
• XLogP: 9.73
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.01
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (CID 156971956) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The InChIKey is FIWOQFLYMYKGLT-PAYMEOBSSA-N. The full InChI is InChI=1S/C42H73O11P/c1-3-5-7-8-9-10-11-12-15-19-22-25-29-33-42(47)53-40(37-52-54(48,49)51-35-39(45)34-43)36-50-41(46)32-28-24-21-18-16-13-14-17-20-23-27-31-38(44)30-26-6-4-2/h13-14,18,20-21,23,27,31,39-40,43,45H,3-12,15-17,19,22,24-26,28-30,32-37H2,1-2H3,(H,48,49)/b14-13-,21-18-,23-20-,31-27+/t39-,40+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate has a molecular weight of 785.01 g/mol, XLogP of 9.73, 38 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156971956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).