[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H82NO9P — CID 156990597

About [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156990597) has the molecular formula C46H82NO9P and a molecular weight of 824.13 g/mol. Its IUPAC name is [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156990597
• Molecular Formula: C46H82NO9P
• Molecular Weight: 824.13 g/mol
• Exact Mass: 823.57
• IUPAC Name: [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[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)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C46H82NO9P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-36-46(49)55-42(41-54-57(50,51)53-39-38-47(3,4)5)40-52-45(48)37-33-35-44-43(56-44)34-31-29-27-25-23-19-17-15-13-11-9-7-2/h15,17,20-21,23,25,29,31,42-44H,6-14,16,18-19,22,24,26-28,30,32-41H2,1-5H3/b17-15-,21-20-,25-23-,31-29-/t42-,43?,44?/m1/s1
• InChIKey: IGQADUCXSVHWDF-WOZRGEJZSA-N
• XLogP: 11.04
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.13
LogP ≤ 5	11.04
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)-2-[(Z)-octadec-9-enoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156990597) is [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[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)-2-[(Z)-octadec-9-enoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[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)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is IGQADUCXSVHWDF-WOZRGEJZSA-N. The full InChI is InChI=1S/C46H82NO9P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-36-46(49)55-42(41-54-57(50,51)53-39-38-47(3,4)5)40-52-45(48)37-33-35-44-43(56-44)34-31-29-27-25-23-19-17-15-13-11-9-7-2/h15,17,20-21,23,25,29,31,42-44H,6-14,16,18-19,22,24,26-28,30,32-41H2,1-5H3/b17-15-,21-20-,25-23-,31-29-/t42-,43?,44?/m1/s1.

What are the key properties of [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 824.13 g/mol, XLogP of 11.04, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156990597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).