[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

C45H76NO11P — CID 156988077

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (PubChem CID 156988077) has the molecular formula C45H76NO11P and a molecular weight of 838.07 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• PubChem CID: 156988077
• Molecular Formula: C45H76NO11P
• Molecular Weight: 838.07 g/mol
• Exact Mass: 837.52
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C
• InChI: InChI=1S/C45H76NO11P/c1-5-7-8-9-10-11-12-13-14-17-20-23-28-40(47)41(48)29-26-32-44(49)53-35-39(36-55-58(51,52)54-34-33-46)56-45(50)31-25-22-19-16-15-18-21-24-30-43-38(4)37(3)42(57-43)27-6-2/h7-8,10-11,13-14,20,23,39-41,47-48H,5-6,9,12,15-19,21-22,24-36,46H2,1-4H3,(H,51,52)/b8-7-,11-10-,14-13-,23-20-/t39-,40+,41+/m1/s1
• InChIKey: VEKIFJSGIQEGCN-WAYHOWTPSA-N
• XLogP: 9.54
• TPSA: 187.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.07
LogP ≤ 5	9.54
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'}

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] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (CID 156988077) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@@H](O)CCCC(=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] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The InChIKey is VEKIFJSGIQEGCN-WAYHOWTPSA-N. The full InChI is InChI=1S/C45H76NO11P/c1-5-7-8-9-10-11-12-13-14-17-20-23-28-40(47)41(48)29-26-32-44(49)53-35-39(36-55-58(51,52)54-34-33-46)56-45(50)31-25-22-19-16-15-18-21-24-30-43-38(4)37(3)42(57-43)27-6-2/h7-8,10-11,13-14,20,23,39-41,47-48H,5-6,9,12,15-19,21-22,24-36,46H2,1-4H3,(H,51,52)/b8-7-,11-10-,14-13-,23-20-/t39-,40+,41+/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] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate has a molecular weight of 838.07 g/mol, XLogP of 9.54, 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] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156988077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).