2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C52H93NO9P+ — CID 156993453

About 2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156993453) has the molecular formula C52H93NO9P+ and a molecular weight of 907.29 g/mol. Its IUPAC name is 2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156993453
• Molecular Formula: C52H93NO9P+
• Molecular Weight: 907.29 g/mol
• Exact Mass: 906.66
• IUPAC Name: 2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H92NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-40-44-52(56)62-50(48-61-63(57,58)60-46-45-53(3,4)5)47-59-51(55)43-39-35-32-29-26-24-21-22-25-28-31-34-38-42-49(54)41-37-9-7-2/h9,22,24-26,31-32,34-35,37-38,42,49-50,54H,6-8,10-21,23,27-30,33,36,39-41,43-48H2,1-5H3/p+1/b25-22-,26-24-,34-31+,35-32-,37-9-,42-38+/t49?,50-/m1/s1
• InChIKey: GDMLESOCJQNLMF-CYKLCBCCSA-O
• XLogP: 13.55
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.29
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156993453) is 2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GDMLESOCJQNLMF-CYKLCBCCSA-O. The full InChI is InChI=1S/C52H92NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-40-44-52(56)62-50(48-61-63(57,58)60-46-45-53(3,4)5)47-59-51(55)43-39-35-32-29-26-24-21-22-25-28-31-34-38-42-49(54)41-37-9-7-2/h9,22,24-26,31-32,34-35,37-38,42,49-50,54H,6-8,10-21,23,27-30,33,36,39-41,43-48H2,1-5H3/p+1/b25-22-,26-24-,34-31+,35-32-,37-9-,42-38+/t49?,50-/m1/s1.

What are the key properties of 2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 907.29 g/mol, XLogP of 13.55, 44 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156993453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).