[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate

C41H73O11P — CID 156967127

About [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate

[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate (PubChem CID 156967127) has the molecular formula C41H73O11P and a molecular weight of 773.00 g/mol. Its IUPAC name is [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate
• PubChem CID: 156967127
• Molecular Formula: C41H73O11P
• Molecular Weight: 773.00 g/mol
• Exact Mass: 772.49
• IUPAC Name: [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C41H73O11P/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/h10-11,29-30,34-38,42-43H,3-9,12-28,31-33H2,1-2H3,(H2,47,48,49)/b11-10-,30-29+/t34-,35+,36+,37+,38-/m0/s1
• InChIKey: NZZHLRBFPJXMIU-TYSOXIIRSA-N
• XLogP: 8.99
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.00
LogP ≤ 5	8.99
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-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate?

The IUPAC name of [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate (CID 156967127) is [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate.

What is the SMILES notation for [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate?

The canonical SMILES for [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)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)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate?

The InChIKey is NZZHLRBFPJXMIU-TYSOXIIRSA-N. The full InChI is InChI=1S/C41H73O11P/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/h10-11,29-30,34-38,42-43H,3-9,12-28,31-33H2,1-2H3,(H2,47,48,49)/b11-10-,30-29+/t34-,35+,36+,37+,38-/m0/s1.

What are the key properties of [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate?

[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate has a molecular weight of 773.00 g/mol, XLogP of 8.99, 34 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate is sourced from PubChem (CID 156967127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).