[(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H94NO9P — CID 156995156

About [(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156995156) has the molecular formula C52H94NO9P and a molecular weight of 908.30 g/mol. Its IUPAC name is [(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156995156
• Molecular Formula: C52H94NO9P
• Molecular Weight: 908.30 g/mol
• Exact Mass: 907.67
• IUPAC Name: [(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C52H94NO9P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-38-42-51(54)58-46-48(47-60-63(56,57)59-45-44-53(3,4)5)61-52(55)43-39-35-34-37-41-50-49(62-50)40-36-32-30-28-15-13-11-9-7-2/h15,18-19,28,32,34,36-37,48-50H,6-14,16-17,20-27,29-31,33,35,38-47H2,1-5H3/b19-18-,28-15-,36-32-,37-34-/t48-,49?,50?/m1/s1
• InChIKey: JPNPORJMGKNENL-MRNVYZOVSA-N
• XLogP: 13.38
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.30
LogP ≤ 5	13.38
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)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156995156) is [(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JPNPORJMGKNENL-MRNVYZOVSA-N. The full InChI is InChI=1S/C52H94NO9P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-38-42-51(54)58-46-48(47-60-63(56,57)59-45-44-53(3,4)5)61-52(55)43-39-35-34-37-41-50-49(62-50)40-36-32-30-28-15-13-11-9-7-2/h15,18-19,28,32,34,36-37,48-50H,6-14,16-17,20-27,29-31,33,35,38-47H2,1-5H3/b19-18-,28-15-,36-32-,37-34-/t48-,49?,50?/m1/s1.

What are the key properties of [(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 908.30 g/mol, XLogP of 13.38, 45 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156995156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).