2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C46H82NO10P — CID 138279498

About 2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138279498) has the molecular formula C46H82NO10P and a molecular weight of 840.13 g/mol. Its IUPAC name is 2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138279498
• Molecular Formula: C46H82NO10P
• Molecular Weight: 840.13 g/mol
• Exact Mass: 839.57
• IUPAC Name: 2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,42-43H,3-4,6,8-10,12,14-15,18,21-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,17-16-,20-19-
• InChIKey: VHHIGUQBSLHAMR-WNXRHBFNSA-N
• XLogP: 12.17
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.13
LogP ≤ 5	12.17
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 2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138279498) is 2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is VHHIGUQBSLHAMR-WNXRHBFNSA-N. The full InChI is InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,42-43H,3-4,6,8-10,12,14-15,18,21-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,17-16-,20-19-.

What are the key properties of 2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 840.13 g/mol, XLogP of 12.17, 42 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138279498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).