2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C46H85NO11P+ — CID 156997293

About 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156997293) has the molecular formula C46H85NO11P+ and a molecular weight of 859.16 g/mol. Its IUPAC name is 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156997293
• Molecular Formula: C46H85NO11P+
• Molecular Weight: 859.16 g/mol
• Exact Mass: 858.59
• IUPAC Name: 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCC/C=C/O[C@H](COC(=O)CCCCC(=O)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/C46H84NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-26-33-55-41(38-58-59(53,54)57-34-32-47(3,4)5)37-56-46(52)29-25-24-28-40(49)35-43-42(44(50)36-45(43)51)31-30-39(48)27-23-9-7-2/h15-16,26,30-31,33,39,41-45,48,50-51H,6-14,17-25,27-29,32,34-38H2,1-5H3/p+1/b16-15-,31-30+,33-26+/t39-,41+,42+,43+,44+,45-/m0/s1
• InChIKey: TWSCRLMXEVCPNO-SDYGZUNASA-O
• XLogP: 9.29
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.16
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	4
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 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156997293) is 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCC/C=C/O[C@H](COC(=O)CCCCC(=O)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 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is TWSCRLMXEVCPNO-SDYGZUNASA-O. The full InChI is InChI=1S/C46H84NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-26-33-55-41(38-58-59(53,54)57-34-32-47(3,4)5)37-56-46(52)29-25-24-28-40(49)35-43-42(44(50)36-45(43)51)31-30-39(48)27-23-9-7-2/h15-16,26,30-31,33,39,41-45,48,50-51H,6-14,17-25,27-29,32,34-38H2,1-5H3/p+1/b16-15-,31-30+,33-26+/t39-,41+,42+,43+,44+,45-/m0/s1.

What are the key properties of 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 859.16 g/mol, XLogP of 9.29, 38 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156997293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).