[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C43H74NO10P — CID 156988413

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 156988413) has the molecular formula C43H74NO10P and a molecular weight of 796.04 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• PubChem CID: 156988413
• Molecular Formula: C43H74NO10P
• Molecular Weight: 796.04 g/mol
• Exact Mass: 795.51
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• SMILES: CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCc1oc(CCC)c(C)c1C
• InChI: InChI=1S/C43H74NO10P/c1-5-7-8-9-10-11-12-13-14-15-16-19-22-27-38(45)28-25-31-42(46)50-34-39(35-52-55(48,49)51-33-32-44)53-43(47)30-24-21-18-17-20-23-29-41-37(4)36(3)40(54-41)26-6-2/h13-14,16,19,22,27,38-39,45H,5-12,15,17-18,20-21,23-26,28-35,44H2,1-4H3,(H,48,49)/b14-13+,19-16+,27-22+/t38?,39-/m1/s1
• InChIKey: CQZUGFRZGZNGMU-IHJUWQHGSA-N
• XLogP: 10.01
• TPSA: 167.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.04
LogP ≤ 5	10.01
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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 156988413) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCc1oc(CCC)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] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The InChIKey is CQZUGFRZGZNGMU-IHJUWQHGSA-N. The full InChI is InChI=1S/C43H74NO10P/c1-5-7-8-9-10-11-12-13-14-15-16-19-22-27-38(45)28-25-31-42(46)50-34-39(35-52-55(48,49)51-33-32-44)53-43(47)30-24-21-18-17-20-23-29-41-37(4)36(3)40(54-41)26-6-2/h13-14,16,19,22,27,38-39,45H,5-12,15,17-18,20-21,23-26,28-35,44H2,1-4H3,(H,48,49)/b14-13+,19-16+,27-22+/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] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 796.04 g/mol, XLogP of 10.01, 35 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] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 156988413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).