[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]propan-2-yl] heptanoate

C38H68NO7P — CID 164505222

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]propan-2-yl] heptanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]propan-2-yl] heptanoate (PubChem CID 164505222) has the molecular formula C38H68NO7P and a molecular weight of 681.94 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]propan-2-yl] heptanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]propan-2-yl] heptanoate
• PubChem CID: 164505222
• Molecular Formula: C38H68NO7P
• Molecular Weight: 681.94 g/mol
• Exact Mass: 681.47
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]propan-2-yl] heptanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCC
• InChI: InChI=1S/C38H68NO7P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39)46-38(40)31-29-8-6-4-2/h5,7,10-11,13-14,16-17,19-20,37H,3-4,6,8-9,12,15,18,21-36,39H2,1-2H3,(H,41,42)/b7-5-,11-10-,14-13-,17-16-,20-19-
• InChIKey: ZPOKEYVSDMQUOS-GJCLIZKUSA-N
• XLogP: 10.24
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.94
LogP ≤ 5	10.24
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-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]propan-2-yl] heptanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]propan-2-yl] heptanoate (CID 164505222) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]propan-2-yl] heptanoate.

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

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]propan-2-yl] heptanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCC.

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

The InChIKey is ZPOKEYVSDMQUOS-GJCLIZKUSA-N. The full InChI is InChI=1S/C38H68NO7P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39)46-38(40)31-29-8-6-4-2/h5,7,10-11,13-14,16-17,19-20,37H,3-4,6,8-9,12,15,18,21-36,39H2,1-2H3,(H,41,42)/b7-5-,11-10-,14-13-,17-16-,20-19-.

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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]propan-2-yl] heptanoate has a molecular weight of 681.94 g/mol, XLogP of 10.24, 34 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-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]propan-2-yl] heptanoate is sourced from PubChem (CID 164505222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).