[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

C54H93O10P — CID 138235802

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (PubChem CID 138235802) has the molecular formula C54H93O10P and a molecular weight of 933.30 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• PubChem CID: 138235802
• Molecular Formula: C54H93O10P
• Molecular Weight: 933.30 g/mol
• Exact Mass: 932.65
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C54H93O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-54(58)64-52(50-63-65(59,60)62-48-51(56)47-55)49-61-53(57)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-24,27,29,51-52,55-56H,3-4,6,8-10,15-16,21-22,25-26,28,30-50H2,1-2H3,(H,59,60)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,29-27-
• InChIKey: PITBRWVYAKEOLD-LPFZOFOBSA-N
• XLogP: 14.56
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 47
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.30
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (CID 138235802) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The InChIKey is PITBRWVYAKEOLD-LPFZOFOBSA-N. The full InChI is InChI=1S/C54H93O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-54(58)64-52(50-63-65(59,60)62-48-51(56)47-55)49-61-53(57)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-24,27,29,51-52,55-56H,3-4,6,8-10,15-16,21-22,25-26,28,30-50H2,1-2H3,(H,59,60)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,29-27-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate has a molecular weight of 933.30 g/mol, XLogP of 14.56, 47 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is sourced from PubChem (CID 138235802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).