[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H80NO10P — CID 156997116

About [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156997116) has the molecular formula C44H80NO10P and a molecular weight of 814.09 g/mol. Its IUPAC name is [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156997116
• Molecular Formula: C44H80NO10P
• Molecular Weight: 814.09 g/mol
• Exact Mass: 813.55
• IUPAC Name: [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCC/C=C\CCCCCCCC/C=C/O[C@H](COC(=O)C/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H80NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-26-33-52-39(37-55-56(50,51)54-34-32-45(3,4)5)36-53-44(49)29-25-24-28-40-41(43(48)35-42(40)47)31-30-38(46)27-23-9-7-2/h13-14,24-26,30-31,33,38-43,46-48H,6-12,15-23,27-29,32,34-37H2,1-5H3/b14-13-,25-24-,31-30+,33-26+/t38-,39-,40+,41-,42+,43-/m1/s1
• InChIKey: GOQZIURSZCXNBR-NYZLWUDOSA-N
• XLogP: 8.48
• TPSA: 154.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.09
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156997116) is [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C\CCCCCCCC/C=C/O[C@H](COC(=O)C/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is GOQZIURSZCXNBR-NYZLWUDOSA-N. The full InChI is InChI=1S/C44H80NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-26-33-52-39(37-55-56(50,51)54-34-32-45(3,4)5)36-53-44(49)29-25-24-28-40-41(43(48)35-42(40)47)31-30-38(46)27-23-9-7-2/h13-14,24-26,30-31,33,38-43,46-48H,6-12,15-23,27-29,32,34-37H2,1-5H3/b14-13-,25-24-,31-30+,33-26+/t38-,39-,40+,41-,42+,43-/m1/s1.

What are the key properties of [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 814.09 g/mol, XLogP of 8.48, 35 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156997116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).