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

C37H66NO8P — CID 134765838

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

[(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134765838) has the molecular formula C37H66NO8P and a molecular weight of 683.91 g/mol. Its IUPAC name is [(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134765838
• Molecular Formula: C37H66NO8P
• Molecular Weight: 683.91 g/mol
• Exact Mass: 683.45
• IUPAC Name: [(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C37H66NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3,4)5)46-37(40)30-28-26-23-15-13-11-9-7-2/h8,10,12,14,16-19,35H,6-7,9,11,13,15,20-34H2,1-5H3/b10-8+,14-12+,17-16+,19-18+/t35-/m0/s1
• InChIKey: SAGJCRZGIRCIBI-CRHSDKNXSA-N
• XLogP: 8.55
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.91
LogP ≤ 5	8.55
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 [(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134765838) is [(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

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

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

The InChIKey is SAGJCRZGIRCIBI-CRHSDKNXSA-N. The full InChI is InChI=1S/C37H66NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3,4)5)46-37(40)30-28-26-23-15-13-11-9-7-2/h8,10,12,14,16-19,35H,6-7,9,11,13,15,20-34H2,1-5H3/b10-8+,14-12+,17-16+,19-18+/t35-/m0/s1.

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

[(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 683.91 g/mol, XLogP of 8.55, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134765838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).