[(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H80NO9P — CID 156990068

About [(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156990068) has the molecular formula C45H80NO9P and a molecular weight of 810.11 g/mol. Its IUPAC name is [(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156990068
• Molecular Formula: C45H80NO9P
• Molecular Weight: 810.11 g/mol
• Exact Mass: 809.56
• IUPAC Name: [(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H80NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-45(49)55-43(41-54-56(50,51)53-39-38-46(3,4)5)40-52-44(48)37-33-35-42(47)34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,31,34,43H,6-14,16,18-20,22,24-26,28,30,32-33,35-41H2,1-5H3/b17-15-,23-21-,29-27-,34-31+/t43-/m1/s1
• InChIKey: AGGNFRXBJCKDIE-MFJXNBDBSA-N
• XLogP: 10.85
• TPSA: 128.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.11
LogP ≤ 5	10.85
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156990068) is [(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is AGGNFRXBJCKDIE-MFJXNBDBSA-N. The full InChI is InChI=1S/C45H80NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-45(49)55-43(41-54-56(50,51)53-39-38-46(3,4)5)40-52-44(48)37-33-35-42(47)34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,31,34,43H,6-14,16,18-20,22,24-26,28,30,32-33,35-41H2,1-5H3/b17-15-,23-21-,29-27-,34-31+/t43-/m1/s1.

What are the key properties of [(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 810.11 g/mol, XLogP of 10.85, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156990068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).