[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

C47H76NO10P — CID 156988496

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (PubChem CID 156988496) has the molecular formula C47H76NO10P and a molecular weight of 846.10 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• PubChem CID: 156988496
• Molecular Formula: C47H76NO10P
• Molecular Weight: 846.10 g/mol
• Exact Mass: 845.52
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCCCC)c(C)c1C)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H76NO10P/c1-5-7-9-10-11-12-13-14-15-16-17-20-25-30-42(49)31-26-23-29-35-47(51)57-43(39-56-59(52,53)55-37-36-48)38-54-46(50)34-28-22-19-18-21-27-33-45-41(4)40(3)44(58-45)32-24-8-6-2/h7,9,11-12,14-15,17,20,23,25-26,30,42-43,49H,5-6,8,10,13,16,18-19,21-22,24,27-29,31-39,48H2,1-4H3,(H,52,53)/b9-7-,12-11-,15-14-,20-17-,26-23-,30-25-/t42?,43-/m1/s1
• InChIKey: DTQXQBIKPZKSRN-YQEWIVKGSA-N
• XLogP: 10.90
• TPSA: 167.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.10
LogP ≤ 5	10.90
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-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (CID 156988496) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCCCC)c(C)c1C)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The InChIKey is DTQXQBIKPZKSRN-YQEWIVKGSA-N. The full InChI is InChI=1S/C47H76NO10P/c1-5-7-9-10-11-12-13-14-15-16-17-20-25-30-42(49)31-26-23-29-35-47(51)57-43(39-56-59(52,53)55-37-36-48)38-54-46(50)34-28-22-19-18-21-27-33-45-41(4)40(3)44(58-45)32-24-8-6-2/h7,9,11-12,14-15,17,20,23,25-26,30,42-43,49H,5-6,8,10,13,16,18-19,21-22,24,27-29,31-39,48H2,1-4H3,(H,52,53)/b9-7-,12-11-,15-14-,20-17-,26-23-,30-25-/t42?,43-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate has a molecular weight of 846.10 g/mol, XLogP of 10.90, 36 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-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is sourced from PubChem (CID 156988496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).