[(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate

C₄₈H₈₄NO₁₀P — CID 131820891

About [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate

[(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate (PubChem CID 131820891) has the molecular formula C₄₈H₈₄NO₁₀P and a molecular weight of 866.17 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
• PubChem CID: 131820891
• Molecular Formula: C₄₈H₈₄NO₁₀P
• Molecular Weight: 866.17 g/mol
• Exact Mass: 865.58
• IUPAC Name: [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
• SMILES: CCCCCc1cc(C)c(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc2oc(CCC)cc2C)COP(=O)(O)OCCNC)o1
• InChI: InChI=1S/C48H84NO10P/c1-6-8-23-29-43-37-41(4)46(58-43)31-25-19-15-11-9-10-12-18-22-27-33-48(51)59-44(39-56-60(52,53)55-35-34-49-5)38-54-47(50)32-26-21-17-14-13-16-20-24-30-45-40(3)36-42(57-45)28-7-2/h36-37,44,49H,6-35,38-39H2,1-5H3,(H,52,53)/t44-/m1/s1
• InChIKey: KNMNQKVGQUUTGT-USYZEHPZSA-N
• XLogP: 12.57
• TPSA: 146.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.17
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate (CID 131820891) is [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate is CCCCCc1cc(C)c(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc2oc(CCC)cc2C)COP(=O)(O)OCCNC)o1.

What is the InChIKey of [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate?

The InChIKey is KNMNQKVGQUUTGT-USYZEHPZSA-N. The full InChI is InChI=1S/C48H84NO10P/c1-6-8-23-29-43-37-41(4)46(58-43)31-25-19-15-11-9-10-12-18-22-27-33-48(51)59-44(39-56-60(52,53)55-35-34-49-5)38-54-47(50)32-26-21-17-14-13-16-20-24-30-45-40(3)36-42(57-45)28-7-2/h36-37,44,49H,6-35,38-39H2,1-5H3,(H,52,53)/t44-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate?

[(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate has a molecular weight of 866.17 g/mol, XLogP of 12.57, 40 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate is sourced from PubChem (CID 131820891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131820891 — identifiers, structure, computed properties (public domain)

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