[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H82NO9P — CID 156994476

About [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156994476) has the molecular formula C52H82NO9P and a molecular weight of 896.20 g/mol. Its IUPAC name is [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156994476
• Molecular Formula: C52H82NO9P
• Molecular Weight: 896.20 g/mol
• Exact Mass: 895.57
• IUPAC Name: [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C52H82NO9P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-51(55)59-47-50(48-61-63(57,58)60-46-45-53(3,4)5)62-52(56)44-43-49(54)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,25-26,29-32,35-39,41,49-50,54H,6-8,10,12-13,18-19,24,27-28,33-34,40,42-48H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,31-29-,32-30-,37-35-,38-36-,41-39-/t49?,50-/m1/s1
• InChIKey: DVGVYZGJHINXGS-BOZFVTGBSA-N
• XLogP: 11.80
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.20
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	1
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156994476) is [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is DVGVYZGJHINXGS-BOZFVTGBSA-N. The full InChI is InChI=1S/C52H82NO9P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-51(55)59-47-50(48-61-63(57,58)60-46-45-53(3,4)5)62-52(56)44-43-49(54)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,25-26,29-32,35-39,41,49-50,54H,6-8,10,12-13,18-19,24,27-28,33-34,40,42-48H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,31-29-,32-30-,37-35-,38-36-,41-39-/t49?,50-/m1/s1.

What are the key properties of [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 896.20 g/mol, XLogP of 11.80, 39 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156994476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).