[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate

C44H80NO8P — CID 175708864

About [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate

[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate (PubChem CID 175708864) has the molecular formula C44H80NO8P and a molecular weight of 782.10 g/mol. Its IUPAC name is [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate.

Molecular Properties

• Compound Name: [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate
• PubChem CID: 175708864
• Molecular Formula: C44H80NO8P
• Molecular Weight: 782.10 g/mol
• Exact Mass: 781.56
• IUPAC Name: [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OC(C[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(48)52-41(39-46)40-51-54(49,50)53-43(38-45(3,4)5)42(47)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,41,43,46H,6-13,15,17-19,22,24,26-28,30,32-40H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t41-,43?/m1/s1
• InChIKey: PHGALAOMOKBUGF-FBPACFHWSA-N
• XLogP: 10.66
• TPSA: 122.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.10
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate?

The IUPAC name of [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate (CID 175708864) is [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate.

What is the SMILES notation for [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate?

The canonical SMILES for [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OC(C[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate?

The InChIKey is PHGALAOMOKBUGF-FBPACFHWSA-N. The full InChI is InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(48)52-41(39-46)40-51-54(49,50)53-43(38-45(3,4)5)42(47)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,41,43,46H,6-13,15,17-19,22,24,26-28,30,32-40H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t41-,43?/m1/s1.

What are the key properties of [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate?

[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate has a molecular weight of 782.10 g/mol, XLogP of 10.66, 38 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate is sourced from PubChem (CID 175708864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).