2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C43H72NO12P — CID 134159884

About 2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134159884) has the molecular formula C43H72NO12P and a molecular weight of 826.02 g/mol. Its IUPAC name is 2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134159884
• Molecular Formula: C43H72NO12P
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.48
• IUPAC Name: 2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCc1cc(C)c(CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2oc(CCC)c(C)c2C)COP(=O)(O)OCC(N)C(=O)O)o1
• InChI: InChI=1S/C43H72NO12P/c1-6-8-17-23-35-28-32(3)38(54-35)24-18-13-9-12-16-21-27-42(46)55-36(30-52-57(49,50)53-31-37(44)43(47)48)29-51-41(45)26-20-15-11-10-14-19-25-40-34(5)33(4)39(56-40)22-7-2/h28,36-37H,6-27,29-31,44H2,1-5H3,(H,47,48)(H,49,50)
• InChIKey: SHHZDPHXRABKOA-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 197.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.02
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134159884) is 2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCc1cc(C)c(CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2oc(CCC)c(C)c2C)COP(=O)(O)OCC(N)C(=O)O)o1.

What is the InChIKey of 2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is SHHZDPHXRABKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72NO12P/c1-6-8-17-23-35-28-32(3)38(54-35)24-18-13-9-12-16-21-27-42(46)55-36(30-52-57(49,50)53-31-37(44)43(47)48)29-51-41(45)26-20-15-11-10-14-19-25-40-34(5)33(4)39(56-40)22-7-2/h28,36-37H,6-27,29-31,44H2,1-5H3,(H,47,48)(H,49,50).

What are the key properties of 2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 826.02 g/mol, XLogP of 9.73, 34 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134159884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).