[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate

C47H85O8P — CID 134753282

About [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate

[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate (PubChem CID 134753282) has the molecular formula C47H85O8P and a molecular weight of 809.16 g/mol. Its IUPAC name is [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate
• PubChem CID: 134753282
• Molecular Formula: C47H85O8P
• Molecular Weight: 809.16 g/mol
• Exact Mass: 808.60
• IUPAC Name: [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C47H85O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,18,27,45H,3-5,7,9,11,13,15,17,19-26,28-44H2,1-2H3,(H2,50,51,52)/b8-6+,12-10+,16-14+,27-18+/t45-/m1/s1
• InChIKey: NQLLNRLFHQPRGE-SUNIIISQSA-N
• XLogP: 14.30
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.16
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate?

The IUPAC name of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate (CID 134753282) is [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate.

What is the SMILES notation for [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate?

The canonical SMILES for [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate?

The InChIKey is NQLLNRLFHQPRGE-SUNIIISQSA-N. The full InChI is InChI=1S/C47H85O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,18,27,45H,3-5,7,9,11,13,15,17,19-26,28-44H2,1-2H3,(H2,50,51,52)/b8-6+,12-10+,16-14+,27-18+/t45-/m1/s1.

What are the key properties of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate?

[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate has a molecular weight of 809.16 g/mol, XLogP of 14.30, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] hexacosanoate is sourced from PubChem (CID 134753282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).