[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate

C44H86NO8P — CID 134736302

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate (PubChem CID 134736302) has the molecular formula C44H86NO8P and a molecular weight of 788.14 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate
• PubChem CID: 134736302
• Molecular Formula: C44H86NO8P
• Molecular Weight: 788.14 g/mol
• Exact Mass: 787.61
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate
• SMILES: CCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C44H86NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-26-16-14-12-10-8-6-4-2/h12,14,42H,3-11,13,15-41,45H2,1-2H3,(H,48,49)/b14-12+/t42-/m0/s1
• InChIKey: HRMFRSYAWPJXOZ-PIGPUJSPSA-N
• XLogP: 13.00
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.14
LogP ≤ 5	13.00
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 [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate (CID 134736302) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate is CCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate?

The InChIKey is HRMFRSYAWPJXOZ-PIGPUJSPSA-N. The full InChI is InChI=1S/C44H86NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-26-16-14-12-10-8-6-4-2/h12,14,42H,3-11,13,15-41,45H2,1-2H3,(H,48,49)/b14-12+/t42-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate has a molecular weight of 788.14 g/mol, XLogP of 13.00, 43 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate is sourced from PubChem (CID 134736302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).