[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H82NO8P — CID 134761601

About [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134761601) has the molecular formula C45H82NO8P and a molecular weight of 796.12 g/mol. Its IUPAC name is [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134761601
• Molecular Formula: C45H82NO8P
• Molecular Weight: 796.12 g/mol
• Exact Mass: 795.58
• IUPAC Name: [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h19-22,24,26,29,31,43H,6-18,23,25,27-28,30,32-42H2,1-5H3/b21-19+,22-20+,26-24+,31-29+/t43-/m1/s1
• InChIKey: QOCQVIQFGKYVCV-MIFPKNKGSA-N
• XLogP: 11.67
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.12
LogP ≤ 5	11.67
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134761601) is [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QOCQVIQFGKYVCV-MIFPKNKGSA-N. The full InChI is InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h19-22,24,26,29,31,43H,6-18,23,25,27-28,30,32-42H2,1-5H3/b21-19+,22-20+,26-24+,31-29+/t43-/m1/s1.

What are the key properties of [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 796.12 g/mol, XLogP of 11.67, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134761601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).