[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H86NO9P — CID 156991828

About [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156991828) has the molecular formula C48H86NO9P and a molecular weight of 852.19 g/mol. Its IUPAC name is [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156991828
• Molecular Formula: C48H86NO9P
• Molecular Weight: 852.19 g/mol
• Exact Mass: 851.60
• IUPAC Name: [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C48H86NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-24-27-30-34-38-47(50)54-42-44(43-56-59(52,53)55-41-40-49(3,4)5)57-48(51)39-35-31-28-25-22-21-23-26-29-33-37-46-45(58-46)36-32-9-7-2/h15-16,21,23,25,28-29,33,44-46H,6-14,17-20,22,24,26-27,30-32,34-43H2,1-5H3/b16-15-,23-21-,28-25-,33-29-/t44-,45?,46?/m1/s1
• InChIKey: JQRXSZBHDQOVFE-IXKZWYADSA-N
• XLogP: 11.82
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.19
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156991828) is [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC.

What is the InChIKey of [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JQRXSZBHDQOVFE-IXKZWYADSA-N. The full InChI is InChI=1S/C48H86NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-24-27-30-34-38-47(50)54-42-44(43-56-59(52,53)55-41-40-49(3,4)5)57-48(51)39-35-31-28-25-22-21-23-26-29-33-37-46-45(58-46)36-32-9-7-2/h15-16,21,23,25,28-29,33,44-46H,6-14,17-20,22,24,26-27,30-32,34-43H2,1-5H3/b16-15-,23-21-,28-25-,33-29-/t44-,45?,46?/m1/s1.

What are the key properties of [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 852.19 g/mol, XLogP of 11.82, 41 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156991828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).