[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate

C46H90NO8P — CID 138216444

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate (PubChem CID 138216444) has the molecular formula C46H90NO8P and a molecular weight of 816.20 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate
• PubChem CID: 138216444
• Molecular Formula: C46H90NO8P
• Molecular Weight: 816.20 g/mol
• Exact Mass: 815.64
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C46H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,44H,3-17,19,21-43,47H2,1-2H3,(H,50,51)/b20-18-
• InChIKey: NAJGTHHHPQKKRE-ZZEZOPTASA-N
• XLogP: 13.78
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.20
LogP ≤ 5	13.78
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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate (CID 138216444) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate?

The InChIKey is NAJGTHHHPQKKRE-ZZEZOPTASA-N. The full InChI is InChI=1S/C46H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,44H,3-17,19,21-43,47H2,1-2H3,(H,50,51)/b20-18-.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate has a molecular weight of 816.20 g/mol, XLogP of 13.78, 45 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138216444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).