[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

C42H73O11P — CID 156974876

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (PubChem CID 156974876) has the molecular formula C42H73O11P and a molecular weight of 785.01 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• PubChem CID: 156974876
• Molecular Formula: C42H73O11P
• Molecular Weight: 785.01 g/mol
• Exact Mass: 784.49
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• SMILES: CC[C@@H](O)/C=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/C42H73O11P/c1-4-38(44)30-26-22-18-14-9-7-5-6-8-10-16-20-24-28-32-42(47)53-40(36-52-54(48,49)51-34-39(45)33-43)35-50-41(46)31-27-23-19-15-12-11-13-17-21-25-29-37(2)3/h6-9,16,18,20,22,26,30,37-40,43-45H,4-5,10-15,17,19,21,23-25,27-29,31-36H2,1-3H3,(H,48,49)/b8-6-,9-7-,20-16-,22-18-,30-26+/t38-,39+,40-/m1/s1
• InChIKey: YIABJDYSAZVACX-HZGBVQRBSA-N
• XLogP: 9.16
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.01
LogP ≤ 5	9.16
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-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (CID 156974876) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is CC[C@@H](O)/C=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,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The InChIKey is YIABJDYSAZVACX-HZGBVQRBSA-N. The full InChI is InChI=1S/C42H73O11P/c1-4-38(44)30-26-22-18-14-9-7-5-6-8-10-16-20-24-28-32-42(47)53-40(36-52-54(48,49)51-34-39(45)33-43)35-50-41(46)31-27-23-19-15-12-11-13-17-21-25-29-37(2)3/h6-9,16,18,20,22,26,30,37-40,43-45H,4-5,10-15,17,19,21,23-25,27-29,31-36H2,1-3H3,(H,48,49)/b8-6-,9-7-,20-16-,22-18-,30-26+/t38-,39+,40-/m1/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,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate has a molecular weight of 785.01 g/mol, XLogP of 9.16, 36 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,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is sourced from PubChem (CID 156974876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).