[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C44H82NO8P — CID 138165428

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 138165428) has the molecular formula C44H82NO8P and a molecular weight of 784.11 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 138165428
• Molecular Formula: C44H82NO8P
• Molecular Weight: 784.11 g/mol
• Exact Mass: 783.58
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C44H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,42H,3-4,6,8-10,12,14-16,18,20-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-
• InChIKey: GXYUDVMCRSHAHY-JTBMWNAQSA-N
• XLogP: 12.56
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.11
LogP ≤ 5	12.56
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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 138165428) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

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

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

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

The InChIKey is GXYUDVMCRSHAHY-JTBMWNAQSA-N. The full InChI is InChI=1S/C44H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,42H,3-4,6,8-10,12,14-16,18,20-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-.

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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 784.11 g/mol, XLogP of 12.56, 41 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 138165428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).