[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C45H71O10P — CID 156969567

About [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 156969567) has the molecular formula C45H71O10P and a molecular weight of 803.03 g/mol. Its IUPAC name is [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 156969567
• Molecular Formula: C45H71O10P
• Molecular Weight: 803.03 g/mol
• Exact Mass: 802.48
• IUPAC Name: [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (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[C@H](COP(=O)(O)O)OC(=O)CCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C45H71O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-44(48)53-39-41(40-54-56(50,51)52)55-45(49)38-34-36-43(47)42(46)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-26,29-32,41-43,46-47H,3-4,6,8-10,15-16,19,22,27-28,33-40H2,1-2H3,(H2,50,51,52)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,31-29-,32-30-/t41-,42?,43?/m1/s1
• InChIKey: RLSBILWZCWDYIJ-YHQUQSKSSA-N
• XLogP: 10.34
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.03
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	4
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 [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 156969567) is [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (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[C@H](COP(=O)(O)O)OC(=O)CCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is RLSBILWZCWDYIJ-YHQUQSKSSA-N. The full InChI is InChI=1S/C45H71O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-44(48)53-39-41(40-54-56(50,51)52)55-45(49)38-34-36-43(47)42(46)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-26,29-32,41-43,46-47H,3-4,6,8-10,15-16,19,22,27-28,33-40H2,1-2H3,(H2,50,51,52)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,31-29-,32-30-/t41-,42?,43?/m1/s1.

What are the key properties of [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 803.03 g/mol, XLogP of 10.34, 35 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 156969567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).