[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

C43H74NO10P — CID 156988054

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (PubChem CID 156988054) has the molecular formula C43H74NO10P and a molecular weight of 796.04 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• PubChem CID: 156988054
• Molecular Formula: C43H74NO10P
• Molecular Weight: 796.04 g/mol
• Exact Mass: 795.51
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• SMILES: CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H74NO10P/c1-5-7-21-27-38(45)28-22-17-13-9-8-10-16-20-25-31-43(47)53-39(35-52-55(48,49)51-33-32-44)34-50-42(46)30-24-19-15-12-11-14-18-23-29-41-37(4)36(3)40(54-41)26-6-2/h13,17,22,28,39H,5-12,14-16,18-21,23-27,29-35,44H2,1-4H3,(H,48,49)/b17-13-,28-22+/t39-/m1/s1
• InChIKey: AFWWNAQUNGVJQR-MIHZRQTRSA-N
• XLogP: 10.44
• TPSA: 164.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.04
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (CID 156988054) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The InChIKey is AFWWNAQUNGVJQR-MIHZRQTRSA-N. The full InChI is InChI=1S/C43H74NO10P/c1-5-7-21-27-38(45)28-22-17-13-9-8-10-16-20-25-31-43(47)53-39(35-52-55(48,49)51-33-32-44)34-50-42(46)30-24-19-15-12-11-14-18-23-29-41-37(4)36(3)40(54-41)26-6-2/h13,17,22,28,39H,5-12,14-16,18-21,23-27,29-35,44H2,1-4H3,(H,48,49)/b17-13-,28-22+/t39-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate has a molecular weight of 796.04 g/mol, XLogP of 10.44, 36 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is sourced from PubChem (CID 156988054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).