2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid

C48H82NO12P — CID 134159920

About 2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid (PubChem CID 134159920) has the molecular formula C48H82NO12P and a molecular weight of 896.15 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134159920
• Molecular Formula: C48H82NO12P
• Molecular Weight: 896.15 g/mol
• Exact Mass: 895.56
• IUPAC Name: 2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCc1cc(C)c(CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCc2oc(CCCCC)cc2C)o1
• InChI: InChI=1S/C48H82NO12P/c1-5-7-21-27-40-33-38(3)44(59-40)29-23-17-13-11-9-10-12-14-19-25-31-46(50)56-35-42(36-57-62(54,55)58-37-43(49)48(52)53)61-47(51)32-26-20-16-15-18-24-30-45-39(4)34-41(60-45)28-22-8-6-2/h33-34,42-43H,5-32,35-37,49H2,1-4H3,(H,52,53)(H,54,55)
• InChIKey: IPANUAOKKSBPGG-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 197.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.15
LogP ≤ 5	11.76
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-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid (CID 134159920) is 2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid is CCCCCc1cc(C)c(CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCc2oc(CCCCC)cc2C)o1.

What is the InChIKey of 2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid?

The InChIKey is IPANUAOKKSBPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82NO12P/c1-5-7-21-27-40-33-38(3)44(59-40)29-23-17-13-11-9-10-12-14-19-25-31-46(50)56-35-42(36-57-62(54,55)58-37-43(49)48(52)53)61-47(51)32-26-20-16-15-18-24-30-45-39(4)34-41(60-45)28-22-8-6-2/h33-34,42-43H,5-32,35-37,49H2,1-4H3,(H,52,53)(H,54,55).

What are the key properties of 2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid has a molecular weight of 896.15 g/mol, XLogP of 11.76, 40 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134159920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).