[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate

C45H76NO8P — CID 134746516

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate (PubChem CID 134746516) has the molecular formula C45H76NO8P and a molecular weight of 790.08 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate
• PubChem CID: 134746516
• Molecular Formula: C45H76NO8P
• Molecular Weight: 790.08 g/mol
• Exact Mass: 789.53
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23-25,27-29,32,34,43H,3-10,12,14-16,19,22,26,30-31,33,35-42,46H2,1-2H3,(H,49,50)/b13-11+,18-17+,21-20+,24-23+,28-25+,29-27+,34-32+
• InChIKey: LGTDERAJKOWJFG-ITIGPOHFSA-N
• XLogP: 12.05
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.08
LogP ≤ 5	12.05
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'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate (CID 134746516) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate?

The InChIKey is LGTDERAJKOWJFG-ITIGPOHFSA-N. The full InChI is InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23-25,27-29,32,34,43H,3-10,12,14-16,19,22,26,30-31,33,35-42,46H2,1-2H3,(H,49,50)/b13-11+,18-17+,21-20+,24-23+,28-25+,29-27+,34-32+.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate has a molecular weight of 790.08 g/mol, XLogP of 12.05, 38 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-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate is sourced from PubChem (CID 134746516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).