[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

C48H82O14P2 — CID 156976655

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (PubChem CID 156976655) has the molecular formula C48H82O14P2 and a molecular weight of 945.12 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
• PubChem CID: 156976655
• Molecular Formula: C48H82O14P2
• Molecular Weight: 945.12 g/mol
• Exact Mass: 944.52
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-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)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C48H82O14P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(51)58-42-46(43-61-64(56,57)60-41-45(50)40-59-63(53,54)55)62-48(52)39-38-44(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,30,32,34,36,44-46,49-50H,3-5,7,9-11,13,15-16,21-23,25,27-29,31,33,35,37-43H2,1-2H3,(H,56,57)(H2,53,54,55)/b8-6-,14-12-,19-17-,20-18-,26-24-,32-30-,36-34-/t44?,45-,46+/m0/s1
• InChIKey: DHEZHSJAVQOJRT-NENMTLTNSA-N
• XLogP: 11.31
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.12
LogP ≤ 5	11.31
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (CID 156976655) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-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)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The InChIKey is DHEZHSJAVQOJRT-NENMTLTNSA-N. The full InChI is InChI=1S/C48H82O14P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(51)58-42-46(43-61-64(56,57)60-41-45(50)40-59-63(53,54)55)62-48(52)39-38-44(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,30,32,34,36,44-46,49-50H,3-5,7,9-11,13,15-16,21-23,25,27-29,31,33,35,37-43H2,1-2H3,(H,56,57)(H2,53,54,55)/b8-6-,14-12-,19-17-,20-18-,26-24-,32-30-,36-34-/t44?,45-,46+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate has a molecular weight of 945.12 g/mol, XLogP of 11.31, 43 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 156976655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).