[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C49H91O9P — CID 165333238

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 165333238) has the molecular formula C49H91O9P and a molecular weight of 855.23 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 165333238
• Molecular Formula: C49H91O9P
• Molecular Weight: 855.23 g/mol
• Exact Mass: 854.64
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C49H91O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(52)58-48(46-57-59(53,54)56-44-47(51)43-50)45-55-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-23,25,47-48,50-51H,3-10,12,14-16,18,21,24,26-46H2,1-2H3,(H,53,54)/b13-11-,19-17-,22-20-,25-23-
• InChIKey: ZCDOSXXDKQKSFS-BXTJNSCGSA-N
• XLogP: 13.76
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.23
LogP ≤ 5	13.76
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-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 165333238) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is ZCDOSXXDKQKSFS-BXTJNSCGSA-N. The full InChI is InChI=1S/C49H91O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(52)58-48(46-57-59(53,54)56-44-47(51)43-50)45-55-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-23,25,47-48,50-51H,3-10,12,14-16,18,21,24,26-46H2,1-2H3,(H,53,54)/b13-11-,19-17-,22-20-,25-23-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 855.23 g/mol, XLogP of 13.76, 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-[(Z)-henicos-11-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 165333238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).