(2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid

C51H96NO10P — CID 134739667

About (2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134739667) has the molecular formula C51H96NO10P and a molecular weight of 914.30 g/mol. Its IUPAC name is (2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134739667
• Molecular Formula: C51H96NO10P
• Molecular Weight: 914.30 g/mol
• Exact Mass: 913.68
• IUPAC Name: (2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](N)C(=O)O
• InChI: InChI=1S/C51H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-42-49(53)59-44-47(45-60-63(57,58)61-46-48(52)51(55)56)62-50(54)43-41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h29,31,35,37,47-48H,3-28,30,32-34,36,38-46,52H2,1-2H3,(H,55,56)(H,57,58)/b31-29+,37-35+/t47-,48+/m0/s1
• InChIKey: IWCUCCLRBORKEJ-JMMWVBBVSA-N
• XLogP: 14.57
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.30
LogP ≤ 5	14.57
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 (2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134739667) is (2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](N)C(=O)O.

What is the InChIKey of (2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is IWCUCCLRBORKEJ-JMMWVBBVSA-N. The full InChI is InChI=1S/C51H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-42-49(53)59-44-47(45-60-63(57,58)61-46-48(52)51(55)56)62-50(54)43-41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h29,31,35,37,47-48H,3-28,30,32-34,36,38-46,52H2,1-2H3,(H,55,56)(H,57,58)/b31-29+,37-35+/t47-,48+/m0/s1.

What are the key properties of (2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 914.30 g/mol, XLogP of 14.57, 49 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134739667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).