[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate

C44H90NO7P — CID 52925012

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate (PubChem CID 52925012) has the molecular formula C44H90NO7P and a molecular weight of 776.18 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
• PubChem CID: 52925012
• Molecular Formula: C44H90NO7P
• Molecular Weight: 776.18 g/mol
• Exact Mass: 775.65
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45)52-44(46)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h43H,3-42,45H2,1-2H3,(H,47,48)/t43-/m1/s1
• InChIKey: MCJOKLHUGODKBY-VZUYHUTRSA-N
• XLogP: 13.70
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.18
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-icosoxypropan-2-yl] nonadecanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate (CID 52925012) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate is CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate?

The InChIKey is MCJOKLHUGODKBY-VZUYHUTRSA-N. The full InChI is InChI=1S/C44H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45)52-44(46)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h43H,3-42,45H2,1-2H3,(H,47,48)/t43-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate has a molecular weight of 776.18 g/mol, XLogP of 13.70, 45 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-icosoxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 52925012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).