[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

C42H75O11P — CID 156974828

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156974828) has the molecular formula C42H75O11P and a molecular weight of 787.02 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156974828
• Molecular Formula: C42H75O11P
• Molecular Weight: 787.02 g/mol
• Exact Mass: 786.50
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCC(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C42H75O11P/c1-4-28-38(44)30-25-21-17-13-8-6-5-7-9-15-19-23-27-32-42(47)53-40(36-52-54(48,49)51-34-39(45)33-43)35-50-41(46)31-26-22-18-14-11-10-12-16-20-24-29-37(2)3/h5,7-8,13,15,19,21,25,37-40,43-45H,4,6,9-12,14,16-18,20,22-24,26-36H2,1-3H3,(H,48,49)/b7-5-,13-8-,19-15-,25-21-/t38?,39-,40+/m0/s1
• InChIKey: YBCYKJVRFKDDHT-GZTCJHJZSA-N
• XLogP: 9.38
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.02
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	4
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (CID 156974828) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is CCCC(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is YBCYKJVRFKDDHT-GZTCJHJZSA-N. The full InChI is InChI=1S/C42H75O11P/c1-4-28-38(44)30-25-21-17-13-8-6-5-7-9-15-19-23-27-32-42(47)53-40(36-52-54(48,49)51-34-39(45)33-43)35-50-41(46)31-26-22-18-14-11-10-12-16-20-24-29-37(2)3/h5,7-8,13,15,19,21,25,37-40,43-45H,4,6,9-12,14,16-18,20,22-24,26-36H2,1-3H3,(H,48,49)/b7-5-,13-8-,19-15-,25-21-/t38?,39-,40+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 787.02 g/mol, XLogP of 9.38, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156974828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).