(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid

C50H90NO11P — CID 156986979

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156986979) has the molecular formula C50H90NO11P and a molecular weight of 912.24 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156986979
• Molecular Formula: C50H90NO11P
• Molecular Weight: 912.24 g/mol
• Exact Mass: 911.63
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H90NO11P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-32-37-41-49(54)62-46(43-60-63(57,58)61-44-47(51)50(55)56)42-59-48(53)40-36-33-29-31-35-39-45(52)38-34-30-27-25-12-10-8-6-4-2/h12,25,29-31,34-35,39,45-47,52H,3-11,13-24,26-28,32-33,36-38,40-44,51H2,1-2H3,(H,55,56)(H,57,58)/b25-12-,31-29+,34-30-,39-35-/t45?,46-,47+/m1/s1
• InChIKey: CHHWYTBEEPOQOK-NDRLZXKZSA-N
• XLogP: 12.71
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.24
LogP ≤ 5	12.71
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-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 156986979) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=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-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is CHHWYTBEEPOQOK-NDRLZXKZSA-N. The full InChI is InChI=1S/C50H90NO11P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-32-37-41-49(54)62-46(43-60-63(57,58)61-44-47(51)50(55)56)42-59-48(53)40-36-33-29-31-35-39-45(52)38-34-30-27-25-12-10-8-6-4-2/h12,25,29-31,34-35,39,45-47,52H,3-11,13-24,26-28,32-33,36-38,40-44,51H2,1-2H3,(H,55,56)(H,57,58)/b25-12-,31-29+,34-30-,39-35-/t45?,46-,47+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 912.24 g/mol, XLogP of 12.71, 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-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156986979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).