[(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate

C44H76NO10P — CID 131820942

About [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate

[(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate (PubChem CID 131820942) has the molecular formula C44H76NO10P and a molecular weight of 810.06 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate
• PubChem CID: 131820942
• Molecular Formula: C44H76NO10P
• Molecular Weight: 810.06 g/mol
• Exact Mass: 809.52
• IUPAC Name: [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate
• SMILES: CCCCCc1cc(C)c(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCc2oc(CCC)cc2C)o1
• InChI: InChI=1S/C44H76NO10P/c1-6-8-19-25-39-33-37(4)42(54-39)27-21-16-13-14-17-22-28-43(46)50-34-40(35-52-56(48,49)51-31-30-45-5)55-44(47)29-23-18-12-10-9-11-15-20-26-41-36(3)32-38(53-41)24-7-2/h32-33,40,45H,6-31,34-35H2,1-5H3,(H,48,49)/t40-/m1/s1
• InChIKey: KDOYSVJQJXHRRU-RRHRGVEJSA-N
• XLogP: 11.01
• TPSA: 146.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.06
LogP ≤ 5	11.01
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-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate (CID 131820942) is [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate is CCCCCc1cc(C)c(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCc2oc(CCC)cc2C)o1.

What is the InChIKey of [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate?

The InChIKey is KDOYSVJQJXHRRU-RRHRGVEJSA-N. The full InChI is InChI=1S/C44H76NO10P/c1-6-8-19-25-39-33-37(4)42(54-39)27-21-16-13-14-17-22-28-43(46)50-34-40(35-52-56(48,49)51-31-30-45-5)55-44(47)29-23-18-12-10-9-11-15-20-26-41-36(3)32-38(53-41)24-7-2/h32-33,40,45H,6-31,34-35H2,1-5H3,(H,48,49)/t40-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate?

[(2R)-1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate has a molecular weight of 810.06 g/mol, XLogP of 11.01, 36 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-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate is sourced from PubChem (CID 131820942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).