[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

C47H77O9P — CID 156969186

About [(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (PubChem CID 156969186) has the molecular formula C47H77O9P and a molecular weight of 817.10 g/mol. Its IUPAC name is [(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
• PubChem CID: 156969186
• Molecular Formula: C47H77O9P
• Molecular Weight: 817.10 g/mol
• Exact Mass: 816.53
• IUPAC Name: [(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C47H77O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)54-42-45(43-55-57(51,52)53)56-47(50)41-40-44(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,26,28,32,34,36,38,44-45,48H,3-5,7,9-10,15-16,21-25,27,29-31,33,35,37,39-43H2,1-2H3,(H2,51,52,53)/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-,34-32-,38-36-/t44?,45-/m1/s1
• InChIKey: ZEXAQKLJMPGQPU-DQEIULFYSA-N
• XLogP: 12.37
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.10
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (CID 156969186) is [(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The InChIKey is ZEXAQKLJMPGQPU-DQEIULFYSA-N. The full InChI is InChI=1S/C47H77O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)54-42-45(43-55-57(51,52)53)56-47(50)41-40-44(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,26,28,32,34,36,38,44-45,48H,3-5,7,9-10,15-16,21-25,27,29-31,33,35,37,39-43H2,1-2H3,(H2,51,52,53)/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-,34-32-,38-36-/t44?,45-/m1/s1.

What are the key properties of [(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate has a molecular weight of 817.10 g/mol, XLogP of 12.37, 38 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 156969186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).