[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate

C42H80NO8P — CID 134733856

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate (PubChem CID 134733856) has the molecular formula C42H80NO8P and a molecular weight of 758.07 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate
• PubChem CID: 134733856
• Molecular Formula: C42H80NO8P
• Molecular Weight: 758.07 g/mol
• Exact Mass: 757.56
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate
• SMILES: CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h21,23,27,29,40H,3-20,22,24-26,28,30-39,43H2,1-2H3,(H,46,47)/b23-21+,29-27+/t40-/m1/s1
• InChIKey: GVNWNBVDCRGMQS-WNTQFCBWSA-N
• XLogP: 12.00
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.07
LogP ≤ 5	12.00
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] (5E,8E)-icosa-5,8-dienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate (CID 134733856) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate is CCCCCCCCCCC/C=C/C/C=C/CCCC(=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] (5E,8E)-icosa-5,8-dienoate?

The InChIKey is GVNWNBVDCRGMQS-WNTQFCBWSA-N. The full InChI is InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h21,23,27,29,40H,3-20,22,24-26,28,30-39,43H2,1-2H3,(H,46,47)/b23-21+,29-27+/t40-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate has a molecular weight of 758.07 g/mol, XLogP of 12.00, 40 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] (5E,8E)-icosa-5,8-dienoate is sourced from PubChem (CID 134733856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).