[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C44H73O13P — CID 156972660

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 156972660) has the molecular formula C44H73O13P and a molecular weight of 841.03 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• PubChem CID: 156972660
• Molecular Formula: C44H73O13P
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.48
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C44H73O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-44(51)57-38(35-56-58(52,53)55-33-37(47)32-45)34-54-43(50)27-23-20-19-22-26-39-40(42(49)31-41(39)48)30-29-36(46)25-21-6-4-2/h9-10,12-13,15-16,19,22,29-30,36-40,42,45-47,49H,3-8,11,14,17-18,20-21,23-28,31-35H2,1-2H3,(H,52,53)/b10-9-,13-12-,16-15-,22-19-,30-29+/t36-,37-,38+,39+,40+,42+/m0/s1
• InChIKey: WHNIFHQCASUABB-XNUGEPPESA-N
• XLogP: 7.70
• TPSA: 206.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.03
LogP ≤ 5	7.70
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)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 156972660) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The InChIKey is WHNIFHQCASUABB-XNUGEPPESA-N. The full InChI is InChI=1S/C44H73O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-44(51)57-38(35-56-58(52,53)55-33-37(47)32-45)34-54-43(50)27-23-20-19-22-26-39-40(42(49)31-41(39)48)30-29-36(46)25-21-6-4-2/h9-10,12-13,15-16,19,22,29-30,36-40,42,45-47,49H,3-8,11,14,17-18,20-21,23-28,31-35H2,1-2H3,(H,52,53)/b10-9-,13-12-,16-15-,22-19-,30-29+/t36-,37-,38+,39+,40+,42+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 841.03 g/mol, XLogP of 7.70, 35 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 156972660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).