[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

C44H79O10P — CID 134775064

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134775064) has the molecular formula C44H79O10P and a molecular weight of 799.08 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134775064
• Molecular Formula: C44H79O10P
• Molecular Weight: 799.08 g/mol
• Exact Mass: 798.54
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (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)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17-19,21-23,27,29,41-42,45-46H,3-16,20,24-26,28,30-40H2,1-2H3,(H,49,50)/b19-17+,21-18+,23-22+,29-27+/t41-,42+/m0/s1
• InChIKey: WAMBLFTVVXALRK-QRIROUCISA-N
• XLogP: 11.34
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.08
LogP ≤ 5	11.34
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 [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134775064) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (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)CCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is WAMBLFTVVXALRK-QRIROUCISA-N. The full InChI is InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17-19,21-23,27,29,41-42,45-46H,3-16,20,24-26,28,30-40H2,1-2H3,(H,49,50)/b19-17+,21-18+,23-22+,29-27+/t41-,42+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 799.08 g/mol, XLogP of 11.34, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134775064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).