[(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H82NO11P — CID 156989744

About [(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156989744) has the molecular formula C44H82NO11P and a molecular weight of 832.11 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156989744
• Molecular Formula: C44H82NO11P
• Molecular Weight: 832.11 g/mol
• Exact Mass: 831.56
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H82NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-25-29-44(50)56-38(36-55-57(51,52)54-33-32-45(3,4)5)35-53-43(49)28-24-21-20-23-27-39-40(42(48)34-41(39)47)31-30-37(46)26-22-9-7-2/h30-31,37-40,42,46,48H,6-29,32-36H2,1-5H3/b31-30+/t37-,38+,39+,40+,42+/m0/s1
• InChIKey: MVAONGOOZIBTRJ-MCXZVJAKSA-N
• XLogP: 8.53
• TPSA: 168.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.11
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156989744) is [(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is MVAONGOOZIBTRJ-MCXZVJAKSA-N. The full InChI is InChI=1S/C44H82NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-25-29-44(50)56-38(36-55-57(51,52)54-33-32-45(3,4)5)35-53-43(49)28-24-21-20-23-27-39-40(42(48)34-41(39)47)31-30-37(46)26-22-9-7-2/h30-31,37-40,42,46,48H,6-29,32-36H2,1-5H3/b31-30+/t37-,38+,39+,40+,42+/m0/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 832.11 g/mol, XLogP of 8.53, 37 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156989744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).