[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C50H81O10P — CID 138120533

About [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 138120533) has the molecular formula C50H81O10P and a molecular weight of 873.16 g/mol. Its IUPAC name is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 138120533
• Molecular Formula: C50H81O10P
• Molecular Weight: 873.16 g/mol
• Exact Mass: 872.56
• IUPAC Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C50H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,30,32,36,38,47-48,51-52H,3-5,7,9-10,15-16,21-22,27-29,31,33-35,37,39-46H2,1-2H3,(H,55,56)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-,38-36-
• InChIKey: AOVPZZVFYSNBSZ-VKEQCKTBSA-N
• XLogP: 12.56
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.16
LogP ≤ 5	12.56
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 [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 138120533) is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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 [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is AOVPZZVFYSNBSZ-VKEQCKTBSA-N. The full InChI is InChI=1S/C50H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,30,32,36,38,47-48,51-52H,3-5,7,9-10,15-16,21-22,27-29,31,33-35,37,39-46H2,1-2H3,(H,55,56)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-,38-36-.

What are the key properties of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 873.16 g/mol, XLogP of 12.56, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 138120533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).