5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid

C28H52NO10P — CID 134812366

About 5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid

5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid (PubChem CID 134812366) has the molecular formula C28H52NO10P and a molecular weight of 593.70 g/mol. Its IUPAC name is 5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid
• PubChem CID: 134812366
• Molecular Formula: C28H52NO10P
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.33
• IUPAC Name: 5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC(=O)O
• InChI: InChI=1S/C28H52NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(32)36-23-25(24-38-40(34,35)37-22-21-29)39-28(33)20-17-18-26(30)31/h9-10,25H,2-8,11-24,29H2,1H3,(H,30,31)(H,34,35)/b10-9-/t25-/m1/s1
• InChIKey: HNCJTFUKDGQMLS-HAAQQRBASA-N
• XLogP: 5.83
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid?

The IUPAC name of 5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid (CID 134812366) is 5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid.

What is the SMILES notation for 5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid?

The canonical SMILES for 5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC(=O)O.

What is the InChIKey of 5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid?

The InChIKey is HNCJTFUKDGQMLS-HAAQQRBASA-N. The full InChI is InChI=1S/C28H52NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(32)36-23-25(24-38-40(34,35)37-22-21-29)39-28(33)20-17-18-26(30)31/h9-10,25H,2-8,11-24,29H2,1H3,(H,30,31)(H,34,35)/b10-9-/t25-/m1/s1.

What are the key properties of 5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid?

5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid has a molecular weight of 593.70 g/mol, XLogP of 5.83, 28 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 134812366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).