[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C44H74O14P2 — CID 156977044

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 156977044) has the molecular formula C44H74O14P2 and a molecular weight of 889.01 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 156977044
• Molecular Formula: C44H74O14P2
• Molecular Weight: 889.01 g/mol
• Exact Mass: 888.46
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C44H74O14P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30-34-43(47)54-38-42(39-57-60(52,53)56-37-41(46)36-55-59(49,50)51)58-44(48)35-31-27-23-25-29-33-40(45)32-28-24-21-10-8-6-4-2/h11-12,14-15,17-18,20-22,24,28,32,41-42,46H,3-10,13,16,19,23,25-27,29-31,33-39H2,1-2H3,(H,52,53)(H2,49,50,51)/b12-11-,15-14-,18-17-,22-20-,24-21-,32-28+/t41-,42+/m0/s1
• InChIKey: YBAIHGDHJNSDOU-KQKLTPEASA-N
• XLogP: 10.18
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.01
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	4
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': 'Michael_acceptor_1', '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-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 156977044) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)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-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is YBAIHGDHJNSDOU-KQKLTPEASA-N. The full InChI is InChI=1S/C44H74O14P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30-34-43(47)54-38-42(39-57-60(52,53)56-37-41(46)36-55-59(49,50)51)58-44(48)35-31-27-23-25-29-33-40(45)32-28-24-21-10-8-6-4-2/h11-12,14-15,17-18,20-22,24,28,32,41-42,46H,3-10,13,16,19,23,25-27,29-31,33-39H2,1-2H3,(H,52,53)(H2,49,50,51)/b12-11-,15-14-,18-17-,22-20-,24-21-,32-28+/t41-,42+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 889.01 g/mol, XLogP of 10.18, 40 rotatable bonds, 4 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-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156977044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).