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

C41H67O11P — CID 156967475

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

[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 156967475) has the molecular formula C41H67O11P and a molecular weight of 766.95 g/mol. Its IUPAC name is [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• PubChem CID: 156967475
• Molecular Formula: C41H67O11P
• Molecular Weight: 766.95 g/mol
• Exact Mass: 766.44
• IUPAC Name: [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C41H67O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-40(45)50-32-35(33-51-53(47,48)49)52-41(46)28-24-20-19-22-26-36-37(39(44)31-38(36)43)30-29-34(42)25-21-6-4-2/h9-10,12-13,15-16,19,22,29-30,34-38,42-43H,3-8,11,14,17-18,20-21,23-28,31-33H2,1-2H3,(H2,47,48,49)/b10-9-,13-12-,16-15-,22-19-,30-29+/t34-,35+,36+,37+,38-/m0/s1
• InChIKey: GNDYVQIVYXUVKI-KHSNTHAISA-N
• XLogP: 8.32
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.95
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 156967475) is [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

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

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

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

The InChIKey is GNDYVQIVYXUVKI-KHSNTHAISA-N. The full InChI is InChI=1S/C41H67O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-40(45)50-32-35(33-51-53(47,48)49)52-41(46)28-24-20-19-22-26-36-37(39(44)31-38(36)43)30-29-34(42)25-21-6-4-2/h9-10,12-13,15-16,19,22,29-30,34-38,42-43H,3-8,11,14,17-18,20-21,23-28,31-33H2,1-2H3,(H2,47,48,49)/b10-9-,13-12-,16-15-,22-19-,30-29+/t34-,35+,36+,37+,38-/m0/s1.

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

[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 766.95 g/mol, XLogP of 8.32, 31 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 156967475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).