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

C43H84NO8P — CID 134784797

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

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] docosanoate (PubChem CID 134784797) has the molecular formula C43H84NO8P and a molecular weight of 774.12 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] docosanoate
• PubChem CID: 134784797
• Molecular Formula: C43H84NO8P
• Molecular Weight: 774.12 g/mol
• Exact Mass: 773.59
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] docosanoate
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h14,16,41H,3-13,15,17-40,44H2,1-2H3,(H,47,48)/b16-14+/t41-/m0/s1
• InChIKey: ZNMZYHOEYPCVMP-QKIGGOHHSA-N
• XLogP: 12.61
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.12
LogP ≤ 5	12.61
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)-hexadec-9-enoyl]oxypropyl] docosanoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] docosanoate (CID 134784797) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] docosanoate.

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

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

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

The InChIKey is ZNMZYHOEYPCVMP-QKIGGOHHSA-N. The full InChI is InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h14,16,41H,3-13,15,17-40,44H2,1-2H3,(H,47,48)/b16-14+/t41-/m0/s1.

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

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] docosanoate has a molecular weight of 774.12 g/mol, XLogP of 12.61, 42 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)-hexadec-9-enoyl]oxypropyl] docosanoate is sourced from PubChem (CID 134784797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).