[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate

C35H70NO8P — CID 171120946

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate (PubChem CID 171120946) has the molecular formula C35H70NO8P and a molecular weight of 663.92 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate
• PubChem CID: 171120946
• Molecular Formula: C35H70NO8P
• Molecular Weight: 663.92 g/mol
• Exact Mass: 663.48
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate
• SMILES: CC(C)CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C35H70NO8P/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-34(37)41-29-33(30-43-45(39,40)42-28-27-36)44-35(38)26-22-18-14-10-6-8-12-16-20-24-32(3)4/h31-33H,5-30,36H2,1-4H3,(H,39,40)/t33-/m1/s1
• InChIKey: RYFICKRNVXFLMN-MGBGTMOVSA-N
• XLogP: 9.43
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.92
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate (CID 171120946) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate?

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

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate?

The InChIKey is RYFICKRNVXFLMN-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H70NO8P/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-34(37)41-29-33(30-43-45(39,40)42-28-27-36)44-35(38)26-22-18-14-10-6-8-12-16-20-24-32(3)4/h31-33H,5-30,36H2,1-4H3,(H,39,40)/t33-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate has a molecular weight of 663.92 g/mol, XLogP of 9.43, 33 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate is sourced from PubChem (CID 171120946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).