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

C52H90NO9P — CID 156993646

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

[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156993646) has the molecular formula C52H90NO9P and a molecular weight of 904.26 g/mol. Its IUPAC name is [(2R)-3-[(Z)-docos-13-enoyl]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-[(Z)-docos-13-enoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156993646
• Molecular Formula: C52H90NO9P
• Molecular Weight: 904.26 g/mol
• Exact Mass: 903.64
• IUPAC Name: [(2R)-3-[(Z)-docos-13-enoyl]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)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C52H90NO9P/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/h9,11,15,17,20-23,29,31,35,37,39,41,49-50,54H,6-8,10,12-14,16,18-19,24-28,30,32-34,36,38,40,42-48H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,31-29-,37-35-,41-39-/t49?,50-/m1/s1
• InChIKey: TWZWKSHPPXGHIO-NBZUXVGPSA-N
• XLogP: 12.70
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.26
LogP ≤ 5	12.70
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-[(Z)-docos-13-enoyl]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-[(Z)-docos-13-enoyl]oxy-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156993646) is [(2R)-3-[(Z)-docos-13-enoyl]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-[(Z)-docos-13-enoyl]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-[(Z)-docos-13-enoyl]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)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-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is TWZWKSHPPXGHIO-NBZUXVGPSA-N. The full InChI is InChI=1S/C52H90NO9P/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/h9,11,15,17,20-23,29,31,35,37,39,41,49-50,54H,6-8,10,12-14,16,18-19,24-28,30,32-34,36,38,40,42-48H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,31-29-,37-35-,41-39-/t49?,50-/m1/s1.

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

[(2R)-3-[(Z)-docos-13-enoyl]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 904.26 g/mol, XLogP of 12.70, 43 rotatable bonds, 1 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-[(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 156993646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).