(2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C44H80NO11P — CID 156984769

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156984769) has the molecular formula C44H80NO11P and a molecular weight of 830.09 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156984769
• Molecular Formula: C44H80NO11P
• Molecular Weight: 830.09 g/mol
• Exact Mass: 829.55
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H80NO11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-43(48)56-40(37-54-57(51,52)55-38-41(45)44(49)50)36-53-42(47)35-31-33-39(46)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h19,21,25,27,29,32,39-41,46H,3-18,20,22-24,26,28,30-31,33-38,45H2,1-2H3,(H,49,50)(H,51,52)/b21-19+,27-25+,32-29+/t39?,40-,41+/m1/s1
• InChIKey: RDRFPISQXKRZEH-FQFWNOFJSA-N
• XLogP: 10.59
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.09
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 156984769) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is RDRFPISQXKRZEH-FQFWNOFJSA-N. The full InChI is InChI=1S/C44H80NO11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-43(48)56-40(37-54-57(51,52)55-38-41(45)44(49)50)36-53-42(47)35-31-33-39(46)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h19,21,25,27,29,32,39-41,46H,3-18,20,22-24,26,28,30-31,33-38,45H2,1-2H3,(H,49,50)(H,51,52)/b21-19+,27-25+,32-29+/t39?,40-,41+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 830.09 g/mol, XLogP of 10.59, 41 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).