[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate

C46H80O14P2 — CID 156976692

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156976692) has the molecular formula C46H80O14P2 and a molecular weight of 919.08 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156976692
• Molecular Formula: C46H80O14P2
• Molecular Weight: 919.08 g/mol
• Exact Mass: 918.50
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C46H80O14P2/c1-3-4-5-6-7-8-9-10-11-12-15-19-22-25-28-31-34-37-46(50)60-44(41-59-62(54,55)58-39-43(48)38-57-61(51,52)53)40-56-45(49)36-33-30-27-24-21-18-16-13-14-17-20-23-26-29-32-35-42(2)47/h7-8,10-11,14,16-18,23-24,26-27,42-44,47-48H,3-6,9,12-13,15,19-22,25,28-41H2,1-2H3,(H,54,55)(H2,51,52,53)/b8-7-,11-10-,17-14-,18-16-,26-23-,27-24-/t42-,43+,44-/m1/s1
• InChIKey: MMYWHNPJWGDSPJ-AAMFJBLRSA-N
• XLogP: 10.76
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.08
LogP ≤ 5	10.76
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate (CID 156976692) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is MMYWHNPJWGDSPJ-AAMFJBLRSA-N. The full InChI is InChI=1S/C46H80O14P2/c1-3-4-5-6-7-8-9-10-11-12-15-19-22-25-28-31-34-37-46(50)60-44(41-59-62(54,55)58-39-43(48)38-57-61(51,52)53)40-56-45(49)36-33-30-27-24-21-18-16-13-14-17-20-23-26-29-32-35-42(2)47/h7-8,10-11,14,16-18,23-24,26-27,42-44,47-48H,3-6,9,12-13,15,19-22,25,28-41H2,1-2H3,(H,54,55)(H2,51,52,53)/b8-7-,11-10-,17-14-,18-16-,26-23-,27-24-/t42-,43+,44-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 919.08 g/mol, XLogP of 10.76, 42 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-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156976692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).