[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate

C42H76NO8P — CID 133053184

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 133053184) has the molecular formula C42H76NO8P and a molecular weight of 754.04 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 133053184
• Molecular Formula: C42H76NO8P
• Molecular Weight: 754.04 g/mol
• Exact Mass: 753.53
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO
• InChI: InChI=1S/C42H76NO8P/c1-2-3-4-5-6-7-8-9-15-18-21-24-27-30-33-37-48-39-41(40-50-52(46,47)49-38-35-43)51-42(45)34-31-28-25-22-19-16-13-11-10-12-14-17-20-23-26-29-32-36-44/h10,12-13,16-17,20,22,25,33,37,41,44H,2-9,11,14-15,18-19,21,23-24,26-32,34-36,38-40,43H2,1H3,(H,46,47)
• InChIKey: WHIXFVYCRGCKSB-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.04
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate (CID 133053184) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is WHIXFVYCRGCKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76NO8P/c1-2-3-4-5-6-7-8-9-15-18-21-24-27-30-33-37-48-39-41(40-50-52(46,47)49-38-35-43)51-42(45)34-31-28-25-22-19-16-13-11-10-12-14-17-20-23-26-29-32-36-44/h10,12-13,16-17,20,22,25,33,37,41,44H,2-9,11,14-15,18-19,21,23-24,26-32,34-36,38-40,43H2,1H3,(H,46,47).

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 754.04 g/mol, XLogP of 11.12, 39 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadec-1-enoxypropan-2-yl] 20-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 133053184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).