[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate

C47H84NO8P — CID 134754825

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate (PubChem CID 134754825) has the molecular formula C47H84NO8P and a molecular weight of 822.16 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate
• PubChem CID: 134754825
• Molecular Formula: C47H84NO8P
• Molecular Weight: 822.16 g/mol
• Exact Mass: 821.59
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,23-24,27,30,45H,3-5,7,9,11,13,15,17-22,25-26,28-29,31-44,48H2,1-2H3,(H,51,52)/b8-6+,12-10+,16-14+,24-23+,30-27+
• InChIKey: OEVUBIOWOSZRGO-RSAZLMNWSA-N
• XLogP: 13.28
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.16
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate (CID 134754825) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate?

The InChIKey is OEVUBIOWOSZRGO-RSAZLMNWSA-N. The full InChI is InChI=1S/C47H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,23-24,27,30,45H,3-5,7,9,11,13,15,17-22,25-26,28-29,31-44,48H2,1-2H3,(H,51,52)/b8-6+,12-10+,16-14+,24-23+,30-27+.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate has a molecular weight of 822.16 g/mol, XLogP of 13.28, 42 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-hexacos-11-enoate is sourced from PubChem (CID 134754825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).