[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate

C35H70NO8P — CID 176746511

About [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate

[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate (PubChem CID 176746511) has the molecular formula C35H70NO8P and a molecular weight of 663.92 g/mol. Its IUPAC name is [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate
• PubChem CID: 176746511
• Molecular Formula: C35H70NO8P
• Molecular Weight: 663.92 g/mol
• Exact Mass: 663.48
• IUPAC Name: [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate
• SMILES: CCC(C)CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OCCN
• InChI: InChI=1S/C35H70NO8P/c1-5-32(4)24-20-16-12-9-10-14-18-22-26-35(38)44-33(30-43-45(39,40)42-28-27-36)29-41-34(37)25-21-17-13-8-6-7-11-15-19-23-31(2)3/h31-33H,5-30,36H2,1-4H3,(H,39,40)/t32?,33-/m0/s1
• InChIKey: OWNKDBMJLHFJPJ-OBOZPERJSA-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 [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate?

The IUPAC name of [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate (CID 176746511) is [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate.

What is the SMILES notation for [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate?

The canonical SMILES for [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate is CCC(C)CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OCCN.

What is the InChIKey of [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate?

The InChIKey is OWNKDBMJLHFJPJ-OBOZPERJSA-N. The full InChI is InChI=1S/C35H70NO8P/c1-5-32(4)24-20-16-12-9-10-14-18-22-26-35(38)44-33(30-43-45(39,40)42-28-27-36)29-41-34(37)25-21-17-13-8-6-7-11-15-19-23-31(2)3/h31-33H,5-30,36H2,1-4H3,(H,39,40)/t32?,33-/m0/s1.

What are the key properties of [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate?

[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-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 [(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 12-methyltetradecanoate is sourced from PubChem (CID 176746511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).