(2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C39H72NO10P — CID 134747213

About (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134747213) has the molecular formula C39H72NO10P and a molecular weight of 745.98 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134747213
• Molecular Formula: C39H72NO10P
• Molecular Weight: 745.98 g/mol
• Exact Mass: 745.49
• IUPAC Name: (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C39H72NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-12-10-8-6-4-2/h11,13,15-16,35-36H,3-10,12,14,17-34,40H2,1-2H3,(H,43,44)(H,45,46)/b13-11+,16-15+/t35-,36-/m0/s1
• InChIKey: LMWUNQZMZNWUCU-MZCVPRKCSA-N
• XLogP: 9.89
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.98
LogP ≤ 5	9.89
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 (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134747213) is (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is LMWUNQZMZNWUCU-MZCVPRKCSA-N. The full InChI is InChI=1S/C39H72NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-12-10-8-6-4-2/h11,13,15-16,35-36H,3-10,12,14,17-34,40H2,1-2H3,(H,43,44)(H,45,46)/b13-11+,16-15+/t35-,36-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 745.98 g/mol, XLogP of 9.89, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134747213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).