2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H81NO11P+ — CID 156989953

About 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156989953) has the molecular formula C44H81NO11P+ and a molecular weight of 831.10 g/mol. Its IUPAC name is 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156989953
• Molecular Formula: C44H81NO11P+
• Molecular Weight: 831.10 g/mol
• Exact Mass: 830.55
• IUPAC Name: 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\CCCCCCCC(=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/C44H80NO11P/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/h13-14,30-31,37-40,42,46,48H,6-12,15-29,32-36H2,1-5H3/p+1/b14-13-,31-30+/t37-,38+,39+,40+,42+/m0/s1
• InChIKey: CCRYZNBQIWNFJC-OOEPPHMESA-O
• XLogP: 8.94
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.10
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156989953) is 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCCCCCC(=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 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is CCRYZNBQIWNFJC-OOEPPHMESA-O. The full InChI is InChI=1S/C44H80NO11P/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/h13-14,30-31,37-40,42,46,48H,6-12,15-29,32-36H2,1-5H3/p+1/b14-13-,31-30+/t37-,38+,39+,40+,42+/m0/s1.

What are the key properties of 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 831.10 g/mol, XLogP of 8.94, 36 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156989953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).