2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C49H87NO9P+ — CID 156994013

About 2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156994013) has the molecular formula C49H87NO9P+ and a molecular weight of 865.21 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156994013
• Molecular Formula: C49H87NO9P+
• Molecular Weight: 865.21 g/mol
• Exact Mass: 864.61
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C49H86NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29-32-36-40-48(52)56-44-47(45-58-60(54,55)57-43-42-50(3,4)5)59-49(53)41-37-33-30-27-24-25-28-31-35-39-46(51)38-34-9-7-2/h13-14,16-17,19-20,28,31,35,39,47H,6-12,15,18,21-27,29-30,32-34,36-38,40-45H2,1-5H3/p+1/b14-13-,17-16-,20-19-,31-28-,39-35+/t47-/m1/s1
• InChIKey: CSDNIDQNLXHSHQ-VRRBSPPUSA-O
• XLogP: 12.81
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.21
LogP ≤ 5	12.81
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': '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 2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156994013) is 2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is CSDNIDQNLXHSHQ-VRRBSPPUSA-O. The full InChI is InChI=1S/C49H86NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29-32-36-40-48(52)56-44-47(45-58-60(54,55)57-43-42-50(3,4)5)59-49(53)41-37-33-30-27-24-25-28-31-35-39-46(51)38-34-9-7-2/h13-14,16-17,19-20,28,31,35,39,47H,6-12,15,18,21-27,29-30,32-34,36-38,40-45H2,1-5H3/p+1/b14-13-,17-16-,20-19-,31-28-,39-35+/t47-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 865.21 g/mol, XLogP of 12.81, 42 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156994013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).