[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

C43H72NO10P — CID 156988327

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156988327) has the molecular formula C43H72NO10P and a molecular weight of 794.02 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156988327
• Molecular Formula: C43H72NO10P
• Molecular Weight: 794.02 g/mol
• Exact Mass: 793.49
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCc1oc(CCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC)COP(=O)(O)OCCN)c(C)c1C
• InChI: InChI=1S/C43H72NO10P/c1-5-26-38(45)28-22-18-14-12-10-8-7-9-11-13-15-20-24-30-42(46)50-34-39(35-52-55(48,49)51-33-32-44)53-43(47)31-25-21-17-16-19-23-29-41-37(4)36(3)40(54-41)27-6-2/h7,9-10,12-13,15,18,22,38-39,45H,5-6,8,11,14,16-17,19-21,23-35,44H2,1-4H3,(H,48,49)/b9-7-,12-10-,15-13-,22-18-/t38?,39-/m1/s1
• InChIKey: DMDBPHATLVLJND-DBVXQZQSSA-N
• XLogP: 9.79
• TPSA: 167.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.02
LogP ≤ 5	9.79
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (CID 156988327) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is CCCc1oc(CCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC)COP(=O)(O)OCCN)c(C)c1C.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is DMDBPHATLVLJND-DBVXQZQSSA-N. The full InChI is InChI=1S/C43H72NO10P/c1-5-26-38(45)28-22-18-14-12-10-8-7-9-11-13-15-20-24-30-42(46)50-34-39(35-52-55(48,49)51-33-32-44)53-43(47)31-25-21-17-16-19-23-29-41-37(4)36(3)40(54-41)27-6-2/h7,9-10,12-13,15,18,22,38-39,45H,5-6,8,11,14,16-17,19-21,23-35,44H2,1-4H3,(H,48,49)/b9-7-,12-10-,15-13-,22-18-/t38?,39-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 794.02 g/mol, XLogP of 9.79, 34 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156988327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).