[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

C40H73O10P — CID 134768234

About [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134768234) has the molecular formula C40H73O10P and a molecular weight of 744.99 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134768234
• Molecular Formula: C40H73O10P
• Molecular Weight: 744.99 g/mol
• Exact Mass: 744.49
• IUPAC Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-21-14-12-10-8-6-4-2/h16-17,19-20,23,25,37-38,41-42H,3-15,18,21-22,24,26-36H2,1-2H3,(H,45,46)/b17-16+,20-19+,25-23+/t37-,38+/m1/s1
• InChIKey: SVKJYVDSLVLGLL-RNBXUCQWSA-N
• XLogP: 10.00
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.99
LogP ≤ 5	10.00
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-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134768234) is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is SVKJYVDSLVLGLL-RNBXUCQWSA-N. The full InChI is InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-21-14-12-10-8-6-4-2/h16-17,19-20,23,25,37-38,41-42H,3-15,18,21-22,24,26-36H2,1-2H3,(H,45,46)/b17-16+,20-19+,25-23+/t37-,38+/m1/s1.

What are the key properties of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 744.99 g/mol, XLogP of 10.00, 37 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-tetradecanoyloxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134768234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).