2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid

C35H60NO10P — CID 138240581

About 2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 138240581) has the molecular formula C35H60NO10P and a molecular weight of 685.84 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 138240581
• Molecular Formula: C35H60NO10P
• Molecular Weight: 685.84 g/mol
• Exact Mass: 685.40
• IUPAC Name: 2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C35H60NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(38)46-31(28-43-33(37)26-24-22-10-8-6-4-2)29-44-47(41,42)45-30-32(36)35(39)40/h5,7,11-12,14-15,17-18,31-32H,3-4,6,8-10,13,16,19-30,36H2,1-2H3,(H,39,40)(H,41,42)/b7-5-,12-11-,15-14-,18-17-
• InChIKey: PXDKKIWUJOJVBR-XWVIRPHISA-N
• XLogP: 7.88
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.84
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 138240581) is 2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is PXDKKIWUJOJVBR-XWVIRPHISA-N. The full InChI is InChI=1S/C35H60NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(38)46-31(28-43-33(37)26-24-22-10-8-6-4-2)29-44-47(41,42)45-30-32(36)35(39)40/h5,7,11-12,14-15,17-18,31-32H,3-4,6,8-10,13,16,19-30,36H2,1-2H3,(H,39,40)(H,41,42)/b7-5-,12-11-,15-14-,18-17-.

What are the key properties of 2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 685.84 g/mol, XLogP of 7.88, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-nonanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 138240581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).