[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate

C47H82NO7P — CID 164503598

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate (PubChem CID 164503598) has the molecular formula C47H82NO7P and a molecular weight of 804.15 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate
• PubChem CID: 164503598
• Molecular Formula: C47H82NO7P
• Molecular Weight: 804.15 g/mol
• Exact Mass: 803.58
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48)55-47(49)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,26-27,31,33,46H,3-4,6,8-10,12,14-16,19,22,25,28-30,32,34-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,18-17-,21-20-,24-23-,27-26-,33-31-
• InChIKey: ZMIYSFXUEJDDJA-JTENWGLBSA-N
• XLogP: 13.30
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.15
LogP ≤ 5	13.30
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-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate (CID 164503598) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate?

The InChIKey is ZMIYSFXUEJDDJA-JTENWGLBSA-N. The full InChI is InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48)55-47(49)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,26-27,31,33,46H,3-4,6,8-10,12,14-16,19,22,25,28-30,32,34-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,18-17-,21-20-,24-23-,27-26-,33-31-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate has a molecular weight of 804.15 g/mol, XLogP of 13.30, 41 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-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propan-2-yl] hexadecanoate is sourced from PubChem (CID 164503598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).