[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C39H70NO8P — CID 134779227

About [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134779227) has the molecular formula C39H70NO8P and a molecular weight of 711.96 g/mol. Its IUPAC name is [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134779227
• Molecular Formula: C39H70NO8P
• Molecular Weight: 711.96 g/mol
• Exact Mass: 711.48
• IUPAC Name: [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C39H70NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h8,10,12,14,16,18-20,37H,6-7,9,11,13,15,17,21-36H2,1-5H3/b10-8+,14-12+,18-16+,20-19+/t37-/m1/s1
• InChIKey: XORPBCUUMWRACY-IZPVIUAUSA-N
• XLogP: 9.33
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.96
LogP ≤ 5	9.33
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': '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-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134779227) is [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is XORPBCUUMWRACY-IZPVIUAUSA-N. The full InChI is InChI=1S/C39H70NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h8,10,12,14,16,18-20,37H,6-7,9,11,13,15,17,21-36H2,1-5H3/b10-8+,14-12+,18-16+,20-19+/t37-/m1/s1.

What are the key properties of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 711.96 g/mol, XLogP of 9.33, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134779227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).