(2R)-2-amino-3-[[3-[(E)-docos-11-enoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C44H76NO10P — CID 134730720

About (2R)-2-amino-3-[[3-[(E)-docos-11-enoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2R)-2-amino-3-[[3-[(E)-docos-11-enoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134730720) has the molecular formula C44H76NO10P and a molecular weight of 810.06 g/mol. Its IUPAC name is (2R)-2-amino-3-[[3-[(E)-docos-11-enoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[[3-[(E)-docos-11-enoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134730720
• Molecular Formula: C44H76NO10P
• Molecular Weight: 810.06 g/mol
• Exact Mass: 809.52
• IUPAC Name: (2R)-2-amino-3-[[3-[(E)-docos-11-enoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCCCCCC)COP(=O)(O)OC[C@@H](N)C(=O)O
• InChI: InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,19-20,23,26,40-41H,3-5,7,9,11,13,15,17-18,21-22,24-25,27-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6+,12-10+,16-14+,20-19+,26-23+/t40?,41-/m1/s1
• InChIKey: FSPIQHBNOMMZNC-REFHLTMASA-N
• XLogP: 11.17
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.06
LogP ≤ 5	11.17
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-amino-3-[[3-[(E)-docos-11-enoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134730720) is (2R)-2-amino-3-[[3-[(E)-docos-11-enoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

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

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

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

The InChIKey is FSPIQHBNOMMZNC-REFHLTMASA-N. The full InChI is InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,19-20,23,26,40-41H,3-5,7,9,11,13,15,17-18,21-22,24-25,27-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6+,12-10+,16-14+,20-19+,26-23+/t40?,41-/m1/s1.

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

(2R)-2-amino-3-[[3-[(E)-docos-11-enoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 810.06 g/mol, XLogP of 11.17, 39 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[[3-[(E)-docos-11-enoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134730720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).