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

C45H78NO10P — CID 156988101

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

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 156988101) has the molecular formula C45H78NO10P and a molecular weight of 824.09 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• PubChem CID: 156988101
• Molecular Formula: C45H78NO10P
• Molecular Weight: 824.09 g/mol
• Exact Mass: 823.54
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]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)CCCCCCCCCCc1oc(CCC)c(C)c1C
• InChI: InChI=1S/C45H78NO10P/c1-5-7-8-9-10-11-12-13-14-15-18-21-24-29-40(47)30-27-33-44(48)52-36-41(37-54-57(50,51)53-35-34-46)55-45(49)32-26-23-20-17-16-19-22-25-31-43-39(4)38(3)42(56-43)28-6-2/h13-14,18,21,24,29,40-41,47H,5-12,15-17,19-20,22-23,25-28,30-37,46H2,1-4H3,(H,50,51)/b14-13+,21-18+,29-24+/t40?,41-/m1/s1
• InChIKey: FHISKMWCESEXHS-KMINVJBXSA-N
• XLogP: 10.79
• TPSA: 167.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.09
LogP ≤ 5	10.79
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'}, {'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] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 156988101) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

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

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]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)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] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The InChIKey is FHISKMWCESEXHS-KMINVJBXSA-N. The full InChI is InChI=1S/C45H78NO10P/c1-5-7-8-9-10-11-12-13-14-15-18-21-24-29-40(47)30-27-33-44(48)52-36-41(37-54-57(50,51)53-35-34-46)55-45(49)32-26-23-20-17-16-19-22-25-31-43-39(4)38(3)42(56-43)28-6-2/h13-14,18,21,24,29,40-41,47H,5-12,15-17,19-20,22-23,25-28,30-37,46H2,1-4H3,(H,50,51)/b14-13+,21-18+,29-24+/t40?,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] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 824.09 g/mol, XLogP of 10.79, 37 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-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 156988101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).