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

C47H78NO10P — CID 156988168

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-pentylfuran-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-pentylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (PubChem CID 156988168) has the molecular formula C47H78NO10P and a molecular weight of 848.11 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-pentylfuran-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-pentylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• PubChem CID: 156988168
• Molecular Formula: C47H78NO10P
• Molecular Weight: 848.11 g/mol
• Exact Mass: 847.54
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-pentylfuran-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(CCCCC)c(C)c1C)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H78NO10P/c1-5-7-25-32-44-40(3)41(4)45(58-44)33-27-22-18-15-16-19-23-28-34-46(50)54-38-43(39-56-59(52,53)55-37-36-48)57-47(51)35-29-24-20-14-12-10-9-11-13-17-21-26-31-42(49)30-8-6-2/h8-10,13-14,17,20-21,26,30,42-43,49H,5-7,11-12,15-16,18-19,22-25,27-29,31-39,48H2,1-4H3,(H,52,53)/b10-9-,17-13-,20-14-,26-21+,30-8-/t42?,43-/m1/s1
• InChIKey: YOCOKHJPQHTRPZ-PYLSAMAFSA-N
• XLogP: 11.12
• TPSA: 167.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.11
LogP ≤ 5	11.12
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-pentylfuran-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-pentylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (CID 156988168) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-pentylfuran-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-pentylfuran-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-pentylfuran-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(CCCCC)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-pentylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The InChIKey is YOCOKHJPQHTRPZ-PYLSAMAFSA-N. The full InChI is InChI=1S/C47H78NO10P/c1-5-7-25-32-44-40(3)41(4)45(58-44)33-27-22-18-15-16-19-23-28-34-46(50)54-38-43(39-56-59(52,53)55-37-36-48)57-47(51)35-29-24-20-14-12-10-9-11-13-17-21-26-31-42(49)30-8-6-2/h8-10,13-14,17,20-21,26,30,42-43,49H,5-7,11-12,15-16,18-19,22-25,27-29,31-39,48H2,1-4H3,(H,52,53)/b10-9-,17-13-,20-14-,26-21+,30-8-/t42?,43-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-pentylfuran-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-pentylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate has a molecular weight of 848.11 g/mol, XLogP of 11.12, 37 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-pentylfuran-2-yl)undecanoyloxy]propan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is sourced from PubChem (CID 156988168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).