[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate

C40H74NO8P — CID 134784672

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate (PubChem CID 134784672) has the molecular formula C40H74NO8P and a molecular weight of 728.00 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate
• PubChem CID: 134784672
• Molecular Formula: C40H74NO8P
• Molecular Weight: 728.00 g/mol
• Exact Mass: 727.52
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,38H,3-10,15-16,19-37,41H2,1-2H3,(H,44,45)/b13-11+,14-12+,18-17+/t38-/m1/s1
• InChIKey: ZMHRRYPGEPQAHC-NZYCSONQSA-N
• XLogP: 10.99
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.00
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate (CID 134784672) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate?

The InChIKey is ZMHRRYPGEPQAHC-NZYCSONQSA-N. The full InChI is InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,38H,3-10,15-16,19-37,41H2,1-2H3,(H,44,45)/b13-11+,14-12+,18-17+/t38-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate has a molecular weight of 728.00 g/mol, XLogP of 10.99, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate is sourced from PubChem (CID 134784672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).