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

C44H78NO8P — CID 134719175

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

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-tricos-11-enoate (PubChem CID 134719175) has the molecular formula C44H78NO8P and a molecular weight of 780.08 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)-tricos-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)-tricos-11-enoate
• PubChem CID: 134719175
• Molecular Formula: C44H78NO8P
• Molecular Weight: 780.08 g/mol
• Exact Mass: 779.55
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-tricos-11-enoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C44H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,20-21,24,27,42H,3-5,7,9,11,13,15,17-19,22-23,25-26,28-41,45H2,1-2H3,(H,48,49)/b8-6+,12-10+,16-14+,21-20+,27-24+
• InChIKey: AQSBVWKXKNFNIL-PUZKHDJYSA-N
• XLogP: 12.11
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.08
LogP ≤ 5	12.11
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)-tricos-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)-tricos-11-enoate (CID 134719175) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-tricos-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)-tricos-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)-tricos-11-enoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCCCCCCC)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)-tricos-11-enoate?

The InChIKey is AQSBVWKXKNFNIL-PUZKHDJYSA-N. The full InChI is InChI=1S/C44H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,20-21,24,27,42H,3-5,7,9,11,13,15,17-19,22-23,25-26,28-41,45H2,1-2H3,(H,48,49)/b8-6+,12-10+,16-14+,21-20+,27-24+.

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)-tricos-11-enoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (E)-tricos-11-enoate has a molecular weight of 780.08 g/mol, XLogP of 12.11, 39 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)-tricos-11-enoate is sourced from PubChem (CID 134719175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).