[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate

C44H76NO10P — CID 131770148

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate (PubChem CID 131770148) has the molecular formula C44H76NO10P and a molecular weight of 810.06 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate
• PubChem CID: 131770148
• Molecular Formula: C44H76NO10P
• Molecular Weight: 810.06 g/mol
• Exact Mass: 809.52
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate
• SMILES: CCCc1cc(C)c(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc2oc(CCC)c(C)c2C)COP(=O)(O)OCCN)o1
• InChI: InChI=1S/C44H76NO10P/c1-6-24-38-32-35(3)40(53-38)26-20-16-12-8-11-15-19-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-18-14-10-9-13-17-21-27-42-37(5)36(4)41(55-42)25-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/t39-/m1/s1
• InChIKey: YIPLQRMNKXZEQO-LDLOPFEMSA-N
• XLogP: 11.06
• TPSA: 160.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.06
LogP ≤ 5	11.06
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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate (CID 131770148) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate is CCCc1cc(C)c(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc2oc(CCC)c(C)c2C)COP(=O)(O)OCCN)o1.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate?

The InChIKey is YIPLQRMNKXZEQO-LDLOPFEMSA-N. The full InChI is InChI=1S/C44H76NO10P/c1-6-24-38-32-35(3)40(53-38)26-20-16-12-8-11-15-19-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-18-14-10-9-13-17-21-27-42-37(5)36(4)41(55-42)25-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/t39-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate has a molecular weight of 810.06 g/mol, XLogP of 11.06, 35 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate is sourced from PubChem (CID 131770148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).