[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate

C46H81O13P — CID 156973041

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 156973041) has the molecular formula C46H81O13P and a molecular weight of 873.11 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 156973041
• Molecular Formula: C46H81O13P
• Molecular Weight: 873.11 g/mol
• Exact Mass: 872.54
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C46H81O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-45(52)56-36-40(37-58-60(54,55)57-35-39(49)34-47)59-46(53)30-26-22-21-24-28-41-42(44(51)33-43(41)50)32-31-38(48)27-23-6-4-2/h9-10,12-13,31-32,38-43,47-50H,3-8,11,14-30,33-37H2,1-2H3,(H,54,55)/b10-9-,13-12-,32-31+/t38-,39-,40+,41+,42+,43-/m0/s1
• InChIKey: KZNBERIGLZSMTI-AJQAVOKYSA-N
• XLogP: 8.93
• TPSA: 206.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.11
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate (CID 156973041) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is KZNBERIGLZSMTI-AJQAVOKYSA-N. The full InChI is InChI=1S/C46H81O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-45(52)56-36-40(37-58-60(54,55)57-35-39(49)34-47)59-46(53)30-26-22-21-24-28-41-42(44(51)33-43(41)50)32-31-38(48)27-23-6-4-2/h9-10,12-13,31-32,38-43,47-50H,3-8,11,14-30,33-37H2,1-2H3,(H,54,55)/b10-9-,13-12-,32-31+/t38-,39-,40+,41+,42+,43-/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 873.11 g/mol, XLogP of 8.93, 39 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 156973041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).