[(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

C37H65O9P — CID 156970876

About [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156970876) has the molecular formula C37H65O9P and a molecular weight of 684.89 g/mol. Its IUPAC name is [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156970876
• Molecular Formula: C37H65O9P
• Molecular Weight: 684.89 g/mol
• Exact Mass: 684.44
• IUPAC Name: [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)COP(=O)(O)O
• InChI: InChI=1S/C37H65O9P/c1-34(2)28-24-20-16-13-14-18-22-26-30-37(40)46-35(33-45-47(41,42)43)32-44-36(39)29-25-21-17-12-10-8-6-4-3-5-7-9-11-15-19-23-27-31-38/h3,5-6,8-9,11-12,17,34-35,38H,4,7,10,13-16,18-33H2,1-2H3,(H2,41,42,43)/b5-3-,8-6-,11-9-,17-12-/t35-/m1/s1
• InChIKey: MWEYFSNJKPHOPE-MVVBLDJRSA-N
• XLogP: 9.23
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.89
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (CID 156970876) is [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is CC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is MWEYFSNJKPHOPE-MVVBLDJRSA-N. The full InChI is InChI=1S/C37H65O9P/c1-34(2)28-24-20-16-13-14-18-22-26-30-37(40)46-35(33-45-47(41,42)43)32-44-36(39)29-25-21-17-12-10-8-6-4-3-5-7-9-11-15-19-23-27-31-38/h3,5-6,8-9,11-12,17,34-35,38H,4,7,10,13-16,18-33H2,1-2H3,(H2,41,42,43)/b5-3-,8-6-,11-9-,17-12-/t35-/m1/s1.

What are the key properties of [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 684.89 g/mol, XLogP of 9.23, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156970876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).