2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C52H89NO9P+ — CID 156993877

About 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156993877) has the molecular formula C52H89NO9P+ and a molecular weight of 903.26 g/mol. Its IUPAC name is 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156993877
• Molecular Formula: C52H89NO9P+
• Molecular Weight: 903.26 g/mol
• Exact Mass: 902.63
• IUPAC Name: 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\CC1OC1C/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)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C52H88NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-39-43-52(55)61-48(47-60-63(56,57)59-45-44-53(3,4)5)46-58-51(54)42-38-34-31-28-25-23-22-24-27-30-33-37-41-50-49(62-50)40-36-9-7-2/h9,12-13,15-16,23-25,27,31,33-34,36-37,48-50H,6-8,10-11,14,17-22,26,28-30,32,35,38-47H2,1-5H3/p+1/b13-12-,16-15-,25-23-,27-24-,34-31-,36-9-,37-33-/t48-,49?,50?/m1/s1
• InChIKey: BUFSIGFSYDKNBD-BUXSGQOPSA-O
• XLogP: 13.34
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.26
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	1
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156993877) is 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\CC1OC1C/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)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is BUFSIGFSYDKNBD-BUXSGQOPSA-O. The full InChI is InChI=1S/C52H88NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-39-43-52(55)61-48(47-60-63(56,57)59-45-44-53(3,4)5)46-58-51(54)42-38-34-31-28-25-23-22-24-27-30-33-37-41-50-49(62-50)40-36-9-7-2/h9,12-13,15-16,23-25,27,31,33-34,36-37,48-50H,6-8,10-11,14,17-22,26,28-30,32,35,38-47H2,1-5H3/p+1/b13-12-,16-15-,25-23-,27-24-,34-31-,36-9-,37-33-/t48-,49?,50?/m1/s1.

What are the key properties of 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 903.26 g/mol, XLogP of 13.34, 42 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156993877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).