[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H90NO9P — CID 156993498

About [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156993498) has the molecular formula C50H90NO9P and a molecular weight of 880.24 g/mol. Its IUPAC name is [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156993498
• Molecular Formula: C50H90NO9P
• Molecular Weight: 880.24 g/mol
• Exact Mass: 879.64
• IUPAC Name: [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C50H90NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-40-49(52)56-44-46(45-58-61(54,55)57-43-42-51(3,4)5)59-50(53)41-37-39-48-47(60-48)38-35-33-31-29-27-19-17-15-13-11-9-7-2/h15,17,20-21,27,29,33,35,46-48H,6-14,16,18-19,22-26,28,30-32,34,36-45H2,1-5H3/b17-15-,21-20-,29-27-,35-33-/t46-,47?,48?/m1/s1
• InChIKey: UYLGVLBTLMSIQO-YCJPYHNKSA-N
• XLogP: 12.60
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.24
LogP ≤ 5	12.60
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)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156993498) is [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is UYLGVLBTLMSIQO-YCJPYHNKSA-N. The full InChI is InChI=1S/C50H90NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-40-49(52)56-44-46(45-58-61(54,55)57-43-42-51(3,4)5)59-50(53)41-37-39-48-47(60-48)38-35-33-31-29-27-19-17-15-13-11-9-7-2/h15,17,20-21,27,29,33,35,46-48H,6-14,16,18-19,22-26,28,30-32,34,36-45H2,1-5H3/b17-15-,21-20-,29-27-,35-33-/t46-,47?,48?/m1/s1.

What are the key properties of [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 880.24 g/mol, XLogP of 12.60, 43 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156993498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).