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

C42H78NO10P — CID 134756774

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

(2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134756774) has the molecular formula C42H78NO10P and a molecular weight of 788.06 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134756774
• Molecular Formula: C42H78NO10P
• Molecular Weight: 788.06 g/mol
• Exact Mass: 787.54
• IUPAC Name: (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,38-39H,3-10,12,14-15,18-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11+,17-16+/t38-,39-/m0/s1
• InChIKey: OWYTVUBFFJDDMX-IDABCJKDSA-N
• XLogP: 11.06
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.06
LogP ≤ 5	11.06
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-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134756774) is (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)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-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is OWYTVUBFFJDDMX-IDABCJKDSA-N. The full InChI is InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,38-39H,3-10,12,14-15,18-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11+,17-16+/t38-,39-/m0/s1.

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

(2S)-2-amino-3-[[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 788.06 g/mol, XLogP of 11.06, 40 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-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134756774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).