2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid

C49H86NO10P — CID 138214941

About 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 138214941) has the molecular formula C49H86NO10P and a molecular weight of 880.20 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 138214941
• Molecular Formula: C49H86NO10P
• Molecular Weight: 880.20 g/mol
• Exact Mass: 879.60
• IUPAC Name: 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C49H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-38-40-47(51)57-42-45(43-58-61(55,56)59-44-46(50)49(53)54)60-48(52)41-39-37-35-33-31-29-26-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,26,31,33,37,39,45-46H,3-5,7,9-11,13,15-17,19-25,27-30,32,34-36,38,40-44,50H2,1-2H3,(H,53,54)(H,55,56)/b8-6-,14-12-,26-18-,33-31-,39-37-
• InChIKey: MVIFYPKFMPNYIK-OQYVWJAXSA-N
• XLogP: 13.12
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.20
LogP ≤ 5	13.12
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 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 138214941) is 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is MVIFYPKFMPNYIK-OQYVWJAXSA-N. The full InChI is InChI=1S/C49H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-38-40-47(51)57-42-45(43-58-61(55,56)59-44-46(50)49(53)54)60-48(52)41-39-37-35-33-31-29-26-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,26,31,33,37,39,45-46H,3-5,7,9-11,13,15-17,19-25,27-30,32,34-36,38,40-44,50H2,1-2H3,(H,53,54)(H,55,56)/b8-6-,14-12-,26-18-,33-31-,39-37-.

What are the key properties of 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 880.20 g/mol, XLogP of 13.12, 44 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 138214941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).