[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

C37H67O11P — CID 156974594

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (PubChem CID 156974594) has the molecular formula C37H67O11P and a molecular weight of 718.91 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• PubChem CID: 156974594
• Molecular Formula: C37H67O11P
• Molecular Weight: 718.91 g/mol
• Exact Mass: 718.44
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C37H67O11P/c1-4-5-6-7-9-14-19-24-33(39)25-20-15-12-17-21-26-36(41)45-30-35(31-47-49(43,44)46-29-34(40)28-38)48-37(42)27-22-16-11-8-10-13-18-23-32(2)3/h5-6,9,14,19,24,32-35,38-40H,4,7-8,10-13,15-18,20-23,25-31H2,1-3H3,(H,43,44)/b6-5+,14-9+,24-19+/t33?,34-,35+/m0/s1
• InChIKey: HGJYHBVECMBPOT-MGTPRFOASA-N
• XLogP: 7.66
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.91
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (CID 156974594) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The InChIKey is HGJYHBVECMBPOT-MGTPRFOASA-N. The full InChI is InChI=1S/C37H67O11P/c1-4-5-6-7-9-14-19-24-33(39)25-20-15-12-17-21-26-36(41)45-30-35(31-47-49(43,44)46-29-34(40)28-38)48-37(42)27-22-16-11-8-10-13-18-23-32(2)3/h5-6,9,14,19,24,32-35,38-40H,4,7-8,10-13,15-18,20-23,25-31H2,1-3H3,(H,43,44)/b6-5+,14-9+,24-19+/t33?,34-,35+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate has a molecular weight of 718.91 g/mol, XLogP of 7.66, 33 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is sourced from PubChem (CID 156974594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).