[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

C44H76O15P2 — CID 156976236

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (PubChem CID 156976236) has the molecular formula C44H76O15P2 and a molecular weight of 907.02 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• PubChem CID: 156976236
• Molecular Formula: C44H76O15P2
• Molecular Weight: 907.02 g/mol
• Exact Mass: 906.47
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• SMILES: CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C44H76O15P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-33-44(49)59-42(38-58-61(53,54)57-36-41(47)35-56-60(50,51)52)37-55-43(48)34-28-32-40(46)31-26-22-19-17-18-21-25-30-39(45)29-24-6-4-2/h10-13,18-19,21-22,25-26,30-31,39-42,45-47H,3-9,14-17,20,23-24,27-29,32-38H2,1-2H3,(H,53,54)(H2,50,51,52)/b11-10-,13-12-,21-18-,22-19-,30-25+,31-26+/t39-,40-,41-,42+/m0/s1
• InChIKey: FEEOCUYEFAYQFN-DOHWNCKGSA-N
• XLogP: 8.95
• TPSA: 235.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	907.02
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (CID 156976236) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)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-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The InChIKey is FEEOCUYEFAYQFN-DOHWNCKGSA-N. The full InChI is InChI=1S/C44H76O15P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-33-44(49)59-42(38-58-61(53,54)57-36-41(47)35-56-60(50,51)52)37-55-43(48)34-28-32-40(46)31-26-22-19-17-18-21-25-30-39(45)29-24-6-4-2/h10-13,18-19,21-22,25-26,30-31,39-42,45-47H,3-9,14-17,20,23-24,27-29,32-38H2,1-2H3,(H,53,54)(H2,50,51,52)/b11-10-,13-12-,21-18-,22-19-,30-25+,31-26+/t39-,40-,41-,42+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate has a molecular weight of 907.02 g/mol, XLogP of 8.95, 40 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is sourced from PubChem (CID 156976236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).