[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C44H76O14P2 — CID 156976941

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 156976941) has the molecular formula C44H76O14P2 and a molecular weight of 891.03 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 156976941
• Molecular Formula: C44H76O14P2
• Molecular Weight: 891.03 g/mol
• Exact Mass: 890.47
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C44H76O14P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-31-35-44(48)58-42(39-57-60(52,53)56-37-41(46)36-55-59(49,50)51)38-54-43(47)34-30-27-23-25-29-33-40(45)32-28-24-21-10-8-6-4-2/h11-12,14-15,17-18,21,24,28,32,41-42,46H,3-10,13,16,19-20,22-23,25-27,29-31,33-39H2,1-2H3,(H,52,53)(H2,49,50,51)/b12-11-,15-14-,18-17-,24-21-,32-28+/t41-,42+/m0/s1
• InChIKey: LEABUDZCMWKJLV-SJVIOJTNSA-N
• XLogP: 10.41
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.03
LogP ≤ 5	10.41
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)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 156976941) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is LEABUDZCMWKJLV-SJVIOJTNSA-N. The full InChI is InChI=1S/C44H76O14P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-31-35-44(48)58-42(39-57-60(52,53)56-37-41(46)36-55-59(49,50)51)38-54-43(47)34-30-27-23-25-29-33-40(45)32-28-24-21-10-8-6-4-2/h11-12,14-15,17-18,21,24,28,32,41-42,46H,3-10,13,16,19-20,22-23,25-27,29-31,33-39H2,1-2H3,(H,52,53)(H2,49,50,51)/b12-11-,15-14-,18-17-,24-21-,32-28+/t41-,42+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 891.03 g/mol, XLogP of 10.41, 41 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 156976941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).