[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate

C45H86NO8P — CID 134761573

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate (PubChem CID 134761573) has the molecular formula C45H86NO8P and a molecular weight of 800.16 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate
• PubChem CID: 134761573
• Molecular Formula: C45H86NO8P
• Molecular Weight: 800.16 g/mol
• Exact Mass: 799.61
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h14,16-18,43H,3-13,15,19-42,46H2,1-2H3,(H,49,50)/b16-14+,18-17+/t43-/m0/s1
• InChIKey: QNUZBFZZIVHZLP-MLWJIIIWSA-N
• XLogP: 13.17
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.16
LogP ≤ 5	13.17
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] (E)-tetracos-15-enoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate (CID 134761573) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate is CCCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate?

The InChIKey is QNUZBFZZIVHZLP-MLWJIIIWSA-N. The full InChI is InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h14,16-18,43H,3-13,15,19-42,46H2,1-2H3,(H,49,50)/b16-14+,18-17+/t43-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate has a molecular weight of 800.16 g/mol, XLogP of 13.17, 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)-hexadec-9-enoyl]oxypropyl] (E)-tetracos-15-enoate is sourced from PubChem (CID 134761573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).