[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate

C40H76NO8P — CID 44537808

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate (PubChem CID 44537808) has the molecular formula C40H76NO8P and a molecular weight of 730.02 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate
• PubChem CID: 44537808
• Molecular Formula: C40H76NO8P
• Molecular Weight: 730.02 g/mol
• Exact Mass: 729.53
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38H,3-10,12,14-16,18,20-37,41H2,1-2H3,(H,44,45)/b13-11-,19-17+/t38-/m1/s1
• InChIKey: UJCJWIHZUHMDIT-IQUOVVKOSA-N
• XLogP: 11.22
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.02
LogP ≤ 5	11.22
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-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate (CID 44537808) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate?

The InChIKey is UJCJWIHZUHMDIT-IQUOVVKOSA-N. The full InChI is InChI=1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38H,3-10,12,14-16,18,20-37,41H2,1-2H3,(H,44,45)/b13-11-,19-17+/t38-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate has a molecular weight of 730.02 g/mol, XLogP of 11.22, 38 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-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 44537808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).