[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate

C50H93O10P — CID 134756021

About [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate (PubChem CID 134756021) has the molecular formula C50H93O10P and a molecular weight of 885.26 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate
• PubChem CID: 134756021
• Molecular Formula: C50H93O10P
• Molecular Weight: 885.26 g/mol
• Exact Mass: 884.65
• IUPAC Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO
• InChI: InChI=1S/C50H93O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h14,16,18,27,33,35,47-48,51-52H,3-13,15,17,19-26,28-32,34,36-46H2,1-2H3,(H,55,56)/b16-14+,27-18+,35-33+/t47-,48+/m1/s1
• InChIKey: OQBNYRSFTLLMSD-OPTUZYRYSA-N
• XLogP: 13.90
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 47
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.26
LogP ≤ 5	13.90
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 [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate?

The IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate (CID 134756021) is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate.

What is the SMILES notation for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate?

The canonical SMILES for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO.

What is the InChIKey of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate?

The InChIKey is OQBNYRSFTLLMSD-OPTUZYRYSA-N. The full InChI is InChI=1S/C50H93O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h14,16,18,27,33,35,47-48,51-52H,3-13,15,17,19-26,28-32,34,36-46H2,1-2H3,(H,55,56)/b16-14+,27-18+,35-33+/t47-,48+/m1/s1.

What are the key properties of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate?

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate has a molecular weight of 885.26 g/mol, XLogP of 13.90, 47 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-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134756021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).