[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

C43H74O14P2 — CID 156978530

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (PubChem CID 156978530) has the molecular formula C43H74O14P2 and a molecular weight of 877.00 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• PubChem CID: 156978530
• Molecular Formula: C43H74O14P2
• Molecular Weight: 877.00 g/mol
• Exact Mass: 876.46
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C43H74O14P2/c1-4-5-6-7-20-25-30-39(44)31-26-21-16-12-8-9-13-17-22-27-32-42(46)53-36-41(37-56-59(51,52)55-35-40(45)34-54-58(48,49)50)57-43(47)33-28-23-18-14-10-11-15-19-24-29-38(2)3/h5-6,8-9,16-17,20-22,25-26,31,38-41,44-45H,4,7,10-15,18-19,23-24,27-30,32-37H2,1-3H3,(H,51,52)(H2,48,49,50)/b6-5-,9-8-,21-16-,22-17-,25-20-,31-26+/t39?,40-,41+/m0/s1
• InChIKey: GKLHFDBEXXFIRQ-NOCXYGGRSA-N
• XLogP: 9.44
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.00
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (CID 156978530) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The InChIKey is GKLHFDBEXXFIRQ-NOCXYGGRSA-N. The full InChI is InChI=1S/C43H74O14P2/c1-4-5-6-7-20-25-30-39(44)31-26-21-16-12-8-9-13-17-22-27-32-42(46)53-36-41(37-56-59(51,52)55-35-40(45)34-54-58(48,49)50)57-43(47)33-28-23-18-14-10-11-15-19-24-29-38(2)3/h5-6,8-9,16-17,20-22,25-26,31,38-41,44-45H,4,7,10-15,18-19,23-24,27-30,32-37H2,1-3H3,(H,51,52)(H2,48,49,50)/b6-5-,9-8-,21-16-,22-17-,25-20-,31-26+/t39?,40-,41+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate has a molecular weight of 877.00 g/mol, XLogP of 9.44, 38 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is sourced from PubChem (CID 156978530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).