2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C57H104NO10P — CID 138291504

About 2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138291504) has the molecular formula C57H104NO10P and a molecular weight of 994.43 g/mol. Its IUPAC name is 2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138291504
• Molecular Formula: C57H104NO10P
• Molecular Weight: 994.43 g/mol
• Exact Mass: 993.74
• IUPAC Name: 2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C57H104NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-30-32-34-36-38-40-42-44-46-48-55(59)65-50-53(51-66-69(63,64)67-52-54(58)57(61)62)68-56(60)49-47-45-43-41-39-37-35-33-31-28-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,28,53-54H,3-5,7,9-11,13,15-17,19,21-23,25-27,29-52,58H2,1-2H3,(H,61,62)(H,63,64)/b8-6-,14-12-,20-18-,28-24-
• InChIKey: WSWXLQHTRGVNKP-MAVMSJSYSA-N
• XLogP: 16.47
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 53
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.43
LogP ≤ 5	16.47
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-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138291504) is 2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is WSWXLQHTRGVNKP-MAVMSJSYSA-N. The full InChI is InChI=1S/C57H104NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-30-32-34-36-38-40-42-44-46-48-55(59)65-50-53(51-66-69(63,64)67-52-54(58)57(61)62)68-56(60)49-47-45-43-41-39-37-35-33-31-28-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,28,53-54H,3-5,7,9-11,13,15-17,19,21-23,25-27,29-52,58H2,1-2H3,(H,61,62)(H,63,64)/b8-6-,14-12-,20-18-,28-24-.

What are the key properties of 2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 994.43 g/mol, XLogP of 16.47, 53 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-heptacosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138291504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).