2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C50H86NO9P — CID 165186205

About 2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165186205) has the molecular formula C50H86NO9P and a molecular weight of 876.21 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165186205
• Molecular Formula: C50H86NO9P
• Molecular Weight: 876.21 g/mol
• Exact Mass: 875.60
• IUPAC Name: 2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C50H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(52)60-47(45-58-61(55,56)59-46-48(51)50(53)54)44-57-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23,27,29,33,35,47-48H,3-5,7,9-11,13,16,19,22,24-26,28,30-32,34,36-46,51H2,1-2H3,(H,53,54)(H,55,56)/b8-6-,14-12-,17-15-,20-18-,23-21-,29-27-,35-33-
• InChIKey: AWBUDRRFUPNFNJ-DFLDKWKPSA-N
• XLogP: 13.54
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.21
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 165186205) is 2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of 2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is AWBUDRRFUPNFNJ-DFLDKWKPSA-N. The full InChI is InChI=1S/C50H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(52)60-47(45-58-61(55,56)59-46-48(51)50(53)54)44-57-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23,27,29,33,35,47-48H,3-5,7,9-11,13,16,19,22,24-26,28,30-32,34,36-46,51H2,1-2H3,(H,53,54)(H,55,56)/b8-6-,14-12-,17-15-,20-18-,23-21-,29-27-,35-33-.

What are the key properties of 2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 876.21 g/mol, XLogP of 13.54, 44 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165186205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).