2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid

C45H86NO14P — CID 59088240

About 2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid

2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid (PubChem CID 59088240) has the molecular formula C45H86NO14P and a molecular weight of 896.15 g/mol. Its IUPAC name is 2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid
• PubChem CID: 59088240
• Molecular Formula: C45H86NO14P
• Molecular Weight: 896.15 g/mol
• Exact Mass: 895.58
• IUPAC Name: 2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)COC(CO)CCOCC(=O)O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H86NO14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-44(51)57-36-41(60-45(52)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-59-61(53,54)58-34-32-46-42(48)38-56-40(35-47)31-33-55-39-43(49)50/h40-41,47H,3-39H2,1-2H3,(H,46,48)(H,49,50)(H,53,54)
• InChIKey: JSJCSYAYNYUAGC-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 213.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.15
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid?

The IUPAC name of 2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid (CID 59088240) is 2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid.

What is the SMILES notation for 2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid?

The canonical SMILES for 2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)COC(CO)CCOCC(=O)O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of 2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid?

The InChIKey is JSJCSYAYNYUAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H86NO14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-44(51)57-36-41(60-45(52)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-59-61(53,54)58-34-32-46-42(48)38-56-40(35-47)31-33-55-39-43(49)50/h40-41,47H,3-39H2,1-2H3,(H,46,48)(H,49,50)(H,53,54).

What are the key properties of 2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid?

2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid has a molecular weight of 896.15 g/mol, XLogP of 9.52, 47 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid is sourced from PubChem (CID 59088240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).