[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C41H71O10P — CID 156968542

About [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 156968542) has the molecular formula C41H71O10P and a molecular weight of 754.98 g/mol. Its IUPAC name is [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 156968542
• Molecular Formula: C41H71O10P
• Molecular Weight: 754.98 g/mol
• Exact Mass: 754.48
• IUPAC Name: [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC[C@@H](O)[C@H](O)C/C=C\CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C41H71O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-30-34-41(45)51-37(36-50-52(46,47)48)35-49-40(44)33-29-26-22-24-28-32-39(43)38(42)31-27-23-10-8-6-4-2/h11-12,14-15,17-18,20-21,23,27,37-39,42-43H,3-10,13,16,19,22,24-26,28-36H2,1-2H3,(H2,46,47,48)/b12-11-,15-14-,18-17-,21-20-,27-23-/t37-,38-,39-/m1/s1
• InChIKey: IMEIWGRHGAMDHA-MTZQKOSESA-N
• XLogP: 9.68
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.98
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 156968542) is [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC[C@@H](O)[C@H](O)C/C=C\CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is IMEIWGRHGAMDHA-MTZQKOSESA-N. The full InChI is InChI=1S/C41H71O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-30-34-41(45)51-37(36-50-52(46,47)48)35-49-40(44)33-29-26-22-24-28-32-39(43)38(42)31-27-23-10-8-6-4-2/h11-12,14-15,17-18,20-21,23,27,37-39,42-43H,3-10,13,16,19,22,24-26,28-36H2,1-2H3,(H2,46,47,48)/b12-11-,15-14-,18-17-,21-20-,27-23-/t37-,38-,39-/m1/s1.

What are the key properties of [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 754.98 g/mol, XLogP of 9.68, 35 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156968542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).