[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C41H75O11P — CID 156974810

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 156974810) has the molecular formula C41H75O11P and a molecular weight of 775.01 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• PubChem CID: 156974810
• Molecular Formula: C41H75O11P
• Molecular Weight: 775.01 g/mol
• Exact Mass: 774.50
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• SMILES: CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C41H75O11P/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-28-37(43)29-26-31-41(46)52-39(35-51-53(47,48)50-33-38(44)32-42)34-49-40(45)30-25-22-19-16-13-14-17-20-23-27-36(2)3/h11-12,18,21,24,28,36-39,42-44H,4-10,13-17,19-20,22-23,25-27,29-35H2,1-3H3,(H,47,48)/b12-11+,21-18+,28-24+/t37?,38-,39+/m0/s1
• InChIKey: JLDOLZJJUAPCNQ-BGKRAZLWSA-N
• XLogP: 9.22
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.01
LogP ≤ 5	9.22
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 156974810) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The InChIKey is JLDOLZJJUAPCNQ-BGKRAZLWSA-N. The full InChI is InChI=1S/C41H75O11P/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-28-37(43)29-26-31-41(46)52-39(35-51-53(47,48)50-33-38(44)32-42)34-49-40(45)30-25-22-19-16-13-14-17-20-23-27-36(2)3/h11-12,18,21,24,28,36-39,42-44H,4-10,13-17,19-20,22-23,25-27,29-35H2,1-3H3,(H,47,48)/b12-11+,21-18+,28-24+/t37?,38-,39+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 775.01 g/mol, XLogP of 9.22, 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-(13-methyltetradecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 156974810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).