2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid

C44H74NO10P — CID 75958633

About 2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 75958633) has the molecular formula C44H74NO10P and a molecular weight of 808.05 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid
• PubChem CID: 75958633
• Molecular Formula: C44H74NO10P
• Molecular Weight: 808.05 g/mol
• Exact Mass: 807.51
• IUPAC Name: 2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid
• SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,40-41H,3-5,7,9-10,15-16,20,24-39,45H2,1-2H3,(H,48,49)(H,50,51)
• InChIKey: QRNALORMYKHPSS-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.05
LogP ≤ 5	10.95
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-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid (CID 75958633) is 2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid is CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid?

The InChIKey is QRNALORMYKHPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,40-41H,3-5,7,9-10,15-16,20,24-39,45H2,1-2H3,(H,48,49)(H,50,51).

What are the key properties of 2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 808.05 g/mol, XLogP of 10.95, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-(3-icosa-8,11,14-trienoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 75958633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).