[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate

C37H72NO7P — CID 53480890

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate (PubChem CID 53480890) has the molecular formula C37H72NO7P and a molecular weight of 673.96 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate
• PubChem CID: 53480890
• Molecular Formula: C37H72NO7P
• Molecular Weight: 673.96 g/mol
• Exact Mass: 673.50
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate
• SMILES: CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C37H72NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h16-17,29,32,36H,3-15,18-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b17-16-,32-29-/t36-/m1/s1
• InChIKey: IOHZRULUOZSNIU-BOYFLGGYSA-N
• XLogP: 10.87
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.96
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate (CID 53480890) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate is CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate?

The InChIKey is IOHZRULUOZSNIU-BOYFLGGYSA-N. The full InChI is InChI=1S/C37H72NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h16-17,29,32,36H,3-15,18-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b17-16-,32-29-/t36-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate has a molecular weight of 673.96 g/mol, XLogP of 10.87, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] tetradecanoate is sourced from PubChem (CID 53480890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).