[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C43H73O12P — CID 156968411

About [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 156968411) has the molecular formula C43H73O12P and a molecular weight of 813.02 g/mol. Its IUPAC name is [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 156968411
• Molecular Formula: C43H73O12P
• Molecular Weight: 813.02 g/mol
• Exact Mass: 812.48
• IUPAC Name: [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C43H73O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-42(48)53-33-37(34-54-56(50,51)52)55-43(49)28-24-23-26-36(45)31-39-38(40(46)32-41(39)47)30-29-35(44)25-21-6-4-2/h9-10,12-13,15-16,29-30,35,37-41,44,46-47H,3-8,11,14,17-28,31-34H2,1-2H3,(H2,50,51,52)/b10-9-,13-12-,16-15-,30-29+/t35-,37+,38+,39+,40+,41-/m0/s1
• InChIKey: YCSLSXRRSDLARP-HFRSRMFXSA-N
• XLogP: 8.30
• TPSA: 197.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.02
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 156968411) is [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O.

What is the InChIKey of [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is YCSLSXRRSDLARP-HFRSRMFXSA-N. The full InChI is InChI=1S/C43H73O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-42(48)53-33-37(34-54-56(50,51)52)55-43(49)28-24-23-26-36(45)31-39-38(40(46)32-41(39)47)30-29-35(44)25-21-6-4-2/h9-10,12-13,15-16,29-30,35,37-41,44,46-47H,3-8,11,14,17-28,31-34H2,1-2H3,(H2,50,51,52)/b10-9-,13-12-,16-15-,30-29+/t35-,37+,38+,39+,40+,41-/m0/s1.

What are the key properties of [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 813.02 g/mol, XLogP of 8.30, 34 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 156968411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).