[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C48H91O9P — CID 165181433

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 165181433) has the molecular formula C48H91O9P and a molecular weight of 843.22 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 165181433
• Molecular Formula: C48H91O9P
• Molecular Weight: 843.22 g/mol
• Exact Mass: 842.64
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C48H91O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-54-44-47(45-56-58(52,53)55-43-46(50)42-49)57-48(51)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,46-47,49-50H,3-5,7,9-11,13,15-17,19,21-45H2,1-2H3,(H,52,53)/b8-6-,14-12-,20-18-
• InChIKey: ACTRLDMYFRTNKY-HLMRNWPHSA-N
• XLogP: 13.59
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.22
LogP ≤ 5	13.59
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-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 165181433) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is ACTRLDMYFRTNKY-HLMRNWPHSA-N. The full InChI is InChI=1S/C48H91O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-54-44-47(45-56-58(52,53)55-43-46(50)42-49)57-48(51)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,46-47,49-50H,3-5,7,9-11,13,15-17,19,21-45H2,1-2H3,(H,52,53)/b8-6-,14-12-,20-18-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 843.22 g/mol, XLogP of 13.59, 46 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-docosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 165181433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).