3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid

C35H62NO10P — CID 165311517

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

3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid (PubChem CID 165311517) has the molecular formula C35H62NO10P and a molecular weight of 687.85 g/mol. Its IUPAC name is 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid
• PubChem CID: 165311517
• Molecular Formula: C35H62NO10P
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.41
• IUPAC Name: 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCC)C(=O)O
• InChI: InChI=1S/C35H62NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-33(38)36-32(35(40)41)30-46-47(42,43)45-29-31(37)28-44-34(39)27-25-23-10-8-6-4-2/h5,7,11-12,14-15,31-32,37H,3-4,6,8-10,13,16-30H2,1-2H3,(H,36,38)(H,40,41)(H,42,43)/b7-5-,12-11-,15-14-
• InChIKey: VTEQYBOEXDUIOE-BBDKIWCZSA-N
• XLogP: 7.71
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
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 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid?

The IUPAC name of 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid (CID 165311517) is 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCC)C(=O)O.

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

The InChIKey is VTEQYBOEXDUIOE-BBDKIWCZSA-N. The full InChI is InChI=1S/C35H62NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-33(38)36-32(35(40)41)30-46-47(42,43)45-29-31(37)28-44-34(39)27-25-23-10-8-6-4-2/h5,7,11-12,14-15,31-32,37H,3-4,6,8-10,13,16-30H2,1-2H3,(H,36,38)(H,40,41)(H,42,43)/b7-5-,12-11-,15-14-.

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

3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid has a molecular weight of 687.85 g/mol, XLogP of 7.71, 32 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid is sourced from PubChem (CID 165311517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).