2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C49H84NO12P — CID 134159875

About 2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134159875) has the molecular formula C49H84NO12P and a molecular weight of 910.18 g/mol. Its IUPAC name is 2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134159875
• Molecular Formula: C49H84NO12P
• Molecular Weight: 910.18 g/mol
• Exact Mass: 909.57
• IUPAC Name: 2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCc1cc(C)c(CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCc2oc(CCCCC)c(C)c2C)COP(=O)(O)OCC(N)C(=O)O)o1
• InChI: InChI=1S/C49H84NO12P/c1-6-8-22-28-41-34-38(3)44(60-41)29-24-18-16-17-21-27-33-48(52)61-42(36-58-63(55,56)59-37-43(50)49(53)54)35-57-47(51)32-26-20-15-13-11-10-12-14-19-25-31-46-40(5)39(4)45(62-46)30-23-9-7-2/h34,42-43H,6-33,35-37,50H2,1-5H3,(H,53,54)(H,55,56)
• InChIKey: SYVBIJSUIRHOTM-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 197.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.18
LogP ≤ 5	12.07
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-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134159875) is 2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCc1cc(C)c(CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCc2oc(CCCCC)c(C)c2C)COP(=O)(O)OCC(N)C(=O)O)o1.

What is the InChIKey of 2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is SYVBIJSUIRHOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H84NO12P/c1-6-8-22-28-41-34-38(3)44(60-41)29-24-18-16-17-21-27-33-48(52)61-42(36-58-63(55,56)59-37-43(50)49(53)54)35-57-47(51)32-26-20-15-13-11-10-12-14-19-25-31-46-40(5)39(4)45(62-46)30-23-9-7-2/h34,42-43H,6-33,35-37,50H2,1-5H3,(H,53,54)(H,55,56).

What are the key properties of 2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 910.18 g/mol, XLogP of 12.07, 40 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134159875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).