[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate

C35H72NO7P — CID 139291746

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate (PubChem CID 139291746) has the molecular formula C35H72NO7P and a molecular weight of 649.94 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate
• PubChem CID: 139291746
• Molecular Formula: C35H72NO7P
• Molecular Weight: 649.94 g/mol
• Exact Mass: 649.50
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate
• SMILES: CC(C)CCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C35H72NO7P/c1-32(2)24-20-16-12-8-5-6-11-15-19-23-28-40-30-34(31-42-44(38,39)41-29-27-36)43-35(37)26-22-18-14-10-7-9-13-17-21-25-33(3)4/h32-34H,5-31,36H2,1-4H3,(H,38,39)/t34-/m1/s1
• InChIKey: MVNNGAYHEUJLNG-UUWRZZSWSA-N
• XLogP: 9.90
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.94
LogP ≤ 5	9.90
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-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate (CID 139291746) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate is CC(C)CCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate?

The InChIKey is MVNNGAYHEUJLNG-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H72NO7P/c1-32(2)24-20-16-12-8-5-6-11-15-19-23-28-40-30-34(31-42-44(38,39)41-29-27-36)43-35(37)26-22-18-14-10-7-9-13-17-21-25-33(3)4/h32-34H,5-31,36H2,1-4H3,(H,38,39)/t34-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate has a molecular weight of 649.94 g/mol, XLogP of 9.90, 34 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-(13-methyltetradecoxy)propan-2-yl] 13-methyltetradecanoate is sourced from PubChem (CID 139291746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).