[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

C43H77O12P — CID 156974163

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (PubChem CID 156974163) has the molecular formula C43H77O12P and a molecular weight of 817.05 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• PubChem CID: 156974163
• Molecular Formula: C43H77O12P
• Molecular Weight: 817.05 g/mol
• Exact Mass: 816.52
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C43H77O12P/c1-4-6-7-8-9-10-11-12-16-19-22-25-29-40(46)41(47)30-27-32-43(49)55-39(36-54-56(50,51)53-34-38(45)33-44)35-52-42(48)31-26-23-20-17-14-13-15-18-21-24-28-37(3)5-2/h6-7,9-10,12,16,22,25,37-41,44-47H,4-5,8,11,13-15,17-21,23-24,26-36H2,1-3H3,(H,50,51)/b7-6-,10-9-,16-12-,25-22-/t37?,38-,39+,40+,41+/m0/s1
• InChIKey: JWGDSAABNUIYIL-BDECRFGYSA-N
• XLogP: 8.74
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.05
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (CID 156974163) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The InChIKey is JWGDSAABNUIYIL-BDECRFGYSA-N. The full InChI is InChI=1S/C43H77O12P/c1-4-6-7-8-9-10-11-12-16-19-22-25-29-40(46)41(47)30-27-32-43(49)55-39(36-54-56(50,51)53-34-38(45)33-44)35-52-42(48)31-26-23-20-17-14-13-15-18-21-24-28-37(3)5-2/h6-7,9-10,12,16,22,25,37-41,44-47H,4-5,8,11,13-15,17-21,23-24,26-36H2,1-3H3,(H,50,51)/b7-6-,10-9-,16-12-,25-22-/t37?,38-,39+,40+,41+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate has a molecular weight of 817.05 g/mol, XLogP of 8.74, 38 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156974163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).