(2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid

C52H90NO11P — CID 156987034

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156987034) has the molecular formula C52H90NO11P and a molecular weight of 936.26 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156987034
• Molecular Formula: C52H90NO11P
• Molecular Weight: 936.26 g/mol
• Exact Mass: 935.63
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H90NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-38-43-51(56)64-48(45-62-65(59,60)63-46-49(53)52(57)58)44-61-50(55)42-39-35-37-41-47(54)40-36-33-31-29-27-25-16-14-12-10-8-6-4-2/h6,8,12,14,25,27,31,33,35-37,40,47-49,54H,3-5,7,9-11,13,15-24,26,28-30,32,34,38-39,41-46,53H2,1-2H3,(H,57,58)(H,59,60)/b8-6-,14-12-,27-25-,33-31-,37-35-,40-36-/t47?,48-,49+/m1/s1
• InChIKey: XTLNJDAEQTUKIM-LYPWUZQISA-N
• XLogP: 13.04
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.26
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 156987034) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is XTLNJDAEQTUKIM-LYPWUZQISA-N. The full InChI is InChI=1S/C52H90NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-38-43-51(56)64-48(45-62-65(59,60)63-46-49(53)52(57)58)44-61-50(55)42-39-35-37-41-47(54)40-36-33-31-29-27-25-16-14-12-10-8-6-4-2/h6,8,12,14,25,27,31,33,35-37,40,47-49,54H,3-5,7,9-11,13,15-24,26,28-30,32,34,38-39,41-46,53H2,1-2H3,(H,57,58)(H,59,60)/b8-6-,14-12-,27-25-,33-31-,37-35-,40-36-/t47?,48-,49+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 936.26 g/mol, XLogP of 13.04, 46 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156987034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).