2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C42H72NO9P — CID 165317649

About 2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165317649) has the molecular formula C42H72NO9P and a molecular weight of 766.01 g/mol. Its IUPAC name is 2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165317649
• Molecular Formula: C42H72NO9P
• Molecular Weight: 766.01 g/mol
• Exact Mass: 765.49
• IUPAC Name: 2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C42H72NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,24-25,39-40H,3-4,6,8-10,12,14,17,20,23,26-38,43H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-
• InChIKey: WRVLIVVJWSGXTH-GALCBNSZSA-N
• XLogP: 10.64
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.01
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165317649) is 2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCC.

What is the InChIKey of 2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is WRVLIVVJWSGXTH-GALCBNSZSA-N. The full InChI is InChI=1S/C42H72NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,24-25,39-40H,3-4,6,8-10,12,14,17,20,23,26-38,43H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-.

What are the key properties of 2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 766.01 g/mol, XLogP of 10.64, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-dodecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165317649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).