[(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H84NO9P — CID 156990170

About [(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156990170) has the molecular formula C45H84NO9P and a molecular weight of 814.14 g/mol. Its IUPAC name is [(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156990170
• Molecular Formula: C45H84NO9P
• Molecular Weight: 814.14 g/mol
• Exact Mass: 813.59
• IUPAC Name: [(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C45H84NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-33-35-42(47)34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,27,29,31,34,42-43,47H,6-20,22,24-26,28,30,32-33,35-41H2,1-5H3/b23-21+,29-27+,34-31+/t42?,43-/m1/s1
• InChIKey: HPVQHFOJPBRFES-STYFVPQRSA-N
• XLogP: 10.86
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.14
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	1
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156990170) is [(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HPVQHFOJPBRFES-STYFVPQRSA-N. The full InChI is InChI=1S/C45H84NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-33-35-42(47)34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,27,29,31,34,42-43,47H,6-20,22,24-26,28,30,32-33,35-41H2,1-5H3/b23-21+,29-27+,34-31+/t42?,43-/m1/s1.

What are the key properties of [(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 814.14 g/mol, XLogP of 10.86, 40 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-heptadecanoyloxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156990170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).