(2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C40H66NO10P — CID 134731297

About (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134731297) has the molecular formula C40H66NO10P and a molecular weight of 751.94 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134731297
• Molecular Formula: C40H66NO10P
• Molecular Weight: 751.94 g/mol
• Exact Mass: 751.44
• IUPAC Name: (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C40H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,26,28,36-37H,3-4,6,8-10,12,14,17,20,23-25,27,29-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5+,13-11+,16-15+,19-18+,22-21+,28-26+/t36-,37-/m0/s1
• InChIKey: FXWFFEUZEXTYPJ-HJAQSXBYSA-N
• XLogP: 9.39
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.94
LogP ≤ 5	9.39
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-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134731297) is (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is FXWFFEUZEXTYPJ-HJAQSXBYSA-N. The full InChI is InChI=1S/C40H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,26,28,36-37H,3-4,6,8-10,12,14,17,20,23-25,27,29-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5+,13-11+,16-15+,19-18+,22-21+,28-26+/t36-,37-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 751.94 g/mol, XLogP of 9.39, 34 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-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134731297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).