(2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid

C48H86NO10P — CID 134767327

About (2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134767327) has the molecular formula C48H86NO10P and a molecular weight of 868.19 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134767327
• Molecular Formula: C48H86NO10P
• Molecular Weight: 868.19 g/mol
• Exact Mass: 867.60
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C48H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,18,25,44-45H,3-5,7,9,11,13,15,17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6+,12-10+,16-14+,25-18+/t44-,45-/m0/s1
• InChIKey: SNWCOHNJXZGJIA-GMWBRRDQSA-N
• XLogP: 12.95
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.19
LogP ≤ 5	12.95
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134767327) is (2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is SNWCOHNJXZGJIA-GMWBRRDQSA-N. The full InChI is InChI=1S/C48H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,18,25,44-45H,3-5,7,9,11,13,15,17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6+,12-10+,16-14+,25-18+/t44-,45-/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 868.19 g/mol, XLogP of 12.95, 44 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2S)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134767327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).