[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate

C44H81O10P — CID 134733080

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate (PubChem CID 134733080) has the molecular formula C44H81O10P and a molecular weight of 801.10 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate
• PubChem CID: 134733080
• Molecular Formula: C44H81O10P
• Molecular Weight: 801.10 g/mol
• Exact Mass: 800.56
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C44H81O10P/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/h13-16,18,21,41-42,45-46H,3-12,17,19-20,22-40H2,1-2H3,(H,49,50)/b15-13+,16-14+,21-18+/t41-,42+/m0/s1
• InChIKey: GNVVEQBHKYYVKL-GJJLODSKSA-N
• XLogP: 11.56
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.10
LogP ≤ 5	11.56
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate (CID 134733080) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate?

The InChIKey is GNVVEQBHKYYVKL-GJJLODSKSA-N. The full InChI is InChI=1S/C44H81O10P/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/h13-16,18,21,41-42,45-46H,3-12,17,19-20,22-40H2,1-2H3,(H,49,50)/b15-13+,16-14+,21-18+/t41-,42+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate has a molecular weight of 801.10 g/mol, XLogP of 11.56, 41 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-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate is sourced from PubChem (CID 134733080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).