[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

C47H76NO11P — CID 156988087

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (PubChem CID 156988087) has the molecular formula C47H76NO11P and a molecular weight of 862.09 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• PubChem CID: 156988087
• Molecular Formula: C47H76NO11P
• Molecular Weight: 862.09 g/mol
• Exact Mass: 861.52
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C
• InChI: InChI=1S/C47H76NO11P/c1-5-7-20-28-41(49)30-22-18-19-23-31-42(50)29-21-14-12-13-16-25-33-46(51)55-37-43(38-57-60(53,54)56-36-35-48)58-47(52)34-26-17-11-9-8-10-15-24-32-45-40(4)39(3)44(59-45)27-6-2/h7,13-14,16,18-23,30-31,41-43,49-50H,5-6,8-12,15,17,24-29,32-38,48H2,1-4H3,(H,53,54)/b16-13-,19-18-,20-7-,21-14-,30-22+,31-23+/t41-,42+,43-/m1/s1
• InChIKey: LSRRWNXWZHMVGX-JCNLXYDMSA-N
• XLogP: 9.87
• TPSA: 187.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.09
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (CID 156988087) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate is CC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The InChIKey is LSRRWNXWZHMVGX-JCNLXYDMSA-N. The full InChI is InChI=1S/C47H76NO11P/c1-5-7-20-28-41(49)30-22-18-19-23-31-42(50)29-21-14-12-13-16-25-33-46(51)55-37-43(38-57-60(53,54)56-36-35-48)58-47(52)34-26-17-11-9-8-10-15-24-32-45-40(4)39(3)44(59-45)27-6-2/h7,13-14,16,18-23,30-31,41-43,49-50H,5-6,8-12,15,17,24-29,32-38,48H2,1-4H3,(H,53,54)/b16-13-,19-18-,20-7-,21-14-,30-22+,31-23+/t41-,42+,43-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate has a molecular weight of 862.09 g/mol, XLogP of 9.87, 36 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate is sourced from PubChem (CID 156988087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).