[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate

C50H94NO7P — CID 138116068

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate (PubChem CID 138116068) has the molecular formula C50H94NO7P and a molecular weight of 852.28 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate
• PubChem CID: 138116068
• Molecular Formula: C50H94NO7P
• Molecular Weight: 852.28 g/mol
• Exact Mass: 851.68
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H94NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51)47-55-45-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,30,49H,3-5,7,9-11,13,15-17,19,21-27,29,31-48,51H2,1-2H3,(H,53,54)/b8-6-,14-12-,20-18-,30-28-
• InChIKey: AAUSOCDGUORJQV-MDCRNQJGSA-N
• XLogP: 15.15
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.28
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate (CID 138116068) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate?

The InChIKey is AAUSOCDGUORJQV-MDCRNQJGSA-N. The full InChI is InChI=1S/C50H94NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51)47-55-45-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,30,49H,3-5,7,9-11,13,15-17,19,21-27,29,31-48,51H2,1-2H3,(H,53,54)/b8-6-,14-12-,20-18-,30-28-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate has a molecular weight of 852.28 g/mol, XLogP of 15.15, 47 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] pentacosanoate is sourced from PubChem (CID 138116068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).