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

C48H84NO10P — CID 134741263

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

(2S)-2-amino-3-[hydroxy-[(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134741263) has the molecular formula C48H84NO10P and a molecular weight of 866.17 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134741263
• Molecular Formula: C48H84NO10P
• Molecular Weight: 866.17 g/mol
• Exact Mass: 865.58
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C48H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16-19,25,44-45H,3-5,7,9,11,13,15,20-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6+,12-10+,16-14+,19-17+,25-18+/t44-,45-/m0/s1
• InChIKey: JKKDSZUTBVRKLJ-QCBDEZBTSA-N
• XLogP: 12.73
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.17
LogP ≤ 5	12.73
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 134741263) is (2S)-2-amino-3-[hydroxy-[(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

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

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

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

The InChIKey is JKKDSZUTBVRKLJ-QCBDEZBTSA-N. The full InChI is InChI=1S/C48H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16-19,25,44-45H,3-5,7,9,11,13,15,20-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6+,12-10+,16-14+,19-17+,25-18+/t44-,45-/m0/s1.

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

(2S)-2-amino-3-[hydroxy-[(2S)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 866.17 g/mol, XLogP of 12.73, 43 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)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134741263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).