(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid

C53H96NO10P — CID 134736571

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134736571) has the molecular formula C53H96NO10P and a molecular weight of 938.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134736571
• Molecular Formula: C53H96NO10P
• Molecular Weight: 938.32 g/mol
• Exact Mass: 937.68
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C53H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(56)64-49(47-62-65(59,60)63-48-50(54)53(57)58)46-61-51(55)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,25,27,31,33,37,39,49-50H,3-18,20,22-24,26,28-30,32,34-36,38,40-48,54H2,1-2H3,(H,57,58)(H,59,60)/b21-19+,27-25+,33-31+,39-37+/t49-,50+/m1/s1
• InChIKey: HTXFKVKIWQNSNJ-WNVURNIMSA-N
• XLogP: 14.90
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.32
LogP ≤ 5	14.90
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 (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134736571) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is HTXFKVKIWQNSNJ-WNVURNIMSA-N. The full InChI is InChI=1S/C53H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(56)64-49(47-62-65(59,60)63-48-50(54)53(57)58)46-61-51(55)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,25,27,31,33,37,39,49-50H,3-18,20,22-24,26,28-30,32,34-36,38,40-48,54H2,1-2H3,(H,57,58)(H,59,60)/b21-19+,27-25+,33-31+,39-37+/t49-,50+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 938.32 g/mol, XLogP of 14.90, 49 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-[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tricosanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134736571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).