[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H80NO8P — CID 134783878

About [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134783878) has the molecular formula C48H80NO8P and a molecular weight of 830.14 g/mol. Its IUPAC name is [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134783878
• Molecular Formula: C48H80NO8P
• Molecular Weight: 830.14 g/mol
• Exact Mass: 829.56
• IUPAC Name: [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-22,24-26,29,31,35,37,46H,6-7,9,11-13,15,18,23,27-28,30,32-34,36,38-45H2,1-5H3/b10-8+,16-14+,19-17+,22-20+,25-24+,26-21+,31-29+,37-35+/t46-/m1/s1
• InChIKey: ZFILPPLNUNAXOO-NRDKUJDMSA-N
• XLogP: 11.94
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.14
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134783878) is [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZFILPPLNUNAXOO-NRDKUJDMSA-N. The full InChI is InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-22,24-26,29,31,35,37,46H,6-7,9,11-13,15,18,23,27-28,30,32-34,36,38-45H2,1-5H3/b10-8+,16-14+,19-17+,22-20+,25-24+,26-21+,31-29+,37-35+/t46-/m1/s1.

What are the key properties of [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 830.14 g/mol, XLogP of 11.94, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134783878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).