(2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C42H74NO10P — CID 134748573

About (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134748573) has the molecular formula C42H74NO10P and a molecular weight of 784.03 g/mol. Its IUPAC name is (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134748573
• Molecular Formula: C42H74NO10P
• Molecular Weight: 784.03 g/mol
• Exact Mass: 783.51
• IUPAC Name: (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,21,24,38-39H,3-5,7,9,11,13,15,17-20,22-23,25-37,43H2,1-2H3,(H,46,47)(H,48,49)/b8-6+,12-10+,16-14+,24-21+/t38?,39-/m0/s1
• InChIKey: LZCCGMSTUZVMFS-ULCDPBONSA-N
• XLogP: 10.61
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.03
LogP ≤ 5	10.61
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134748573) is (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is LZCCGMSTUZVMFS-ULCDPBONSA-N. The full InChI is InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,21,24,38-39H,3-5,7,9,11,13,15,17-20,22-23,25-37,43H2,1-2H3,(H,46,47)(H,48,49)/b8-6+,12-10+,16-14+,24-21+/t38?,39-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 784.03 g/mol, XLogP of 10.61, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134748573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).