[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C54H97O9P — CID 165330810

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 165330810) has the molecular formula C54H97O9P and a molecular weight of 921.33 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 165330810
• Molecular Formula: C54H97O9P
• Molecular Weight: 921.33 g/mol
• Exact Mass: 920.69
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C54H97O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-47-60-50-53(51-62-64(58,59)61-49-52(56)48-55)63-54(57)46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,30,34,36,40,42,52-53,55-56H,3-5,7,9-11,13,15-17,19,21-27,29,31-33,35,37-39,41,43-51H2,1-2H3,(H,58,59)/b8-6-,14-12-,20-18-,30-28-,36-34-,42-40-
• InChIKey: YSCDTXVUFZVNPS-QBPGMHQOSA-N
• XLogP: 15.26
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 49
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.33
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 165330810) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is YSCDTXVUFZVNPS-QBPGMHQOSA-N. The full InChI is InChI=1S/C54H97O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-47-60-50-53(51-62-64(58,59)61-49-52(56)48-55)63-54(57)46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,30,34,36,40,42,52-53,55-56H,3-5,7,9-11,13,15-17,19,21-27,29,31-33,35,37-39,41,43-51H2,1-2H3,(H,58,59)/b8-6-,14-12-,20-18-,30-28-,36-34-,42-40-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 921.33 g/mol, XLogP of 15.26, 49 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 165330810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).