[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

C45H74NO10P — CID 156988064

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (PubChem CID 156988064) has the molecular formula C45H74NO10P and a molecular weight of 820.06 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] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• PubChem CID: 156988064
• Molecular Formula: C45H74NO10P
• Molecular Weight: 820.06 g/mol
• Exact Mass: 819.51
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H74NO10P/c1-5-7-29-40(47)30-24-20-16-12-10-8-9-11-13-19-23-27-33-45(49)55-41(37-54-57(50,51)53-35-34-46)36-52-44(48)32-26-22-18-15-14-17-21-25-31-43-39(4)38(3)42(56-43)28-6-2/h7-9,12-13,16,19-20,24,29,40-41,47H,5-6,10-11,14-15,17-18,21-23,25-28,30-37,46H2,1-4H3,(H,50,51)/b9-8-,16-12-,19-13-,24-20+,29-7-/t40?,41-/m1/s1
• InChIKey: GMFXPVIPLVQGKZ-SSRDTJQMSA-N
• XLogP: 10.34
• TPSA: 167.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.06
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (CID 156988064) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

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] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCCN.

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] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The InChIKey is GMFXPVIPLVQGKZ-SSRDTJQMSA-N. The full InChI is InChI=1S/C45H74NO10P/c1-5-7-29-40(47)30-24-20-16-12-10-8-9-11-13-19-23-27-33-45(49)55-41(37-54-57(50,51)53-35-34-46)36-52-44(48)32-26-22-18-15-14-17-21-25-31-43-39(4)38(3)42(56-43)28-6-2/h7-9,12-13,16,19-20,24,29,40-41,47H,5-6,10-11,14-15,17-18,21-23,25-28,30-37,46H2,1-4H3,(H,50,51)/b9-8-,16-12-,19-13-,24-20+,29-7-/t40?,41-/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] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate has a molecular weight of 820.06 g/mol, XLogP of 10.34, 35 rotatable bonds, 3 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] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is sourced from PubChem (CID 156988064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).