[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate

C41H75O10P — CID 134727789

About [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate (PubChem CID 134727789) has the molecular formula C41H75O10P and a molecular weight of 759.01 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate
• PubChem CID: 134727789
• Molecular Formula: C41H75O10P
• Molecular Weight: 759.01 g/mol
• Exact Mass: 758.51
• IUPAC Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,38-39,42-43H,3-10,12,14-16,19,22-37H2,1-2H3,(H,46,47)/b13-11+,18-17+,21-20+/t38-,39+/m1/s1
• InChIKey: DRTJHSCNKQURLR-XOKLQHDASA-N
• XLogP: 10.39
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.01
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate (CID 134727789) is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The InChIKey is DRTJHSCNKQURLR-XOKLQHDASA-N. The full InChI is InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,38-39,42-43H,3-10,12,14-16,19,22-37H2,1-2H3,(H,46,47)/b13-11+,18-17+,21-20+/t38-,39+/m1/s1.

What are the key properties of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate has a molecular weight of 759.01 g/mol, XLogP of 10.39, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate is sourced from PubChem (CID 134727789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).