2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C42H73NO10P+ — CID 156989217

About 2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156989217) has the molecular formula C42H73NO10P+ and a molecular weight of 783.02 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156989217
• Molecular Formula: C42H73NO10P+
• Molecular Weight: 783.02 g/mol
• Exact Mass: 782.50
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C42H72NO10P/c1-6-8-10-11-12-13-14-15-16-17-23-27-42(47)53-38(35-52-54(48,49)51-33-32-43(3,4)5)34-50-41(46)26-22-19-18-21-24-36-28-31-40(45)39(36)30-29-37(44)25-20-9-7-2/h11-12,18,21,28-31,36-39,44H,6-10,13-17,19-20,22-27,32-35H2,1-5H3/p+1/b12-11-,21-18-,30-29+/t36-,37-,38+,39+/m0/s1
• InChIKey: NOQNZCUCFAHBTC-BWDIYLSFSA-O
• XLogP: 8.74
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.02
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156989217) is 2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NOQNZCUCFAHBTC-BWDIYLSFSA-O. The full InChI is InChI=1S/C42H72NO10P/c1-6-8-10-11-12-13-14-15-16-17-23-27-42(47)53-38(35-52-54(48,49)51-33-32-43(3,4)5)34-50-41(46)26-22-19-18-21-24-36-28-31-40(45)39(36)30-29-37(44)25-20-9-7-2/h11-12,18,21,28-31,36-39,44H,6-10,13-17,19-20,22-27,32-35H2,1-5H3/p+1/b12-11-,21-18-,30-29+/t36-,37-,38+,39+/m0/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 783.02 g/mol, XLogP of 8.74, 33 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156989217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).