[3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

C47H90N3O9P — CID 74763885

About [3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

[3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate (PubChem CID 74763885) has the molecular formula C47H90N3O9P and a molecular weight of 872.22 g/mol. Its IUPAC name is [3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
• PubChem CID: 74763885
• Molecular Formula: C47H90N3O9P
• Molecular Weight: 872.22 g/mol
• Exact Mass: 871.64
• IUPAC Name: [3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OC)OCCNC(=O)C(N)CCCN
• InChI: InChI=1S/C47H90N3O9P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-45(51)56-41-43(42-58-60(54,55-3)57-40-39-50-47(53)44(49)35-34-38-48)59-46(52)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,43-44H,4-17,22-42,48-49H2,1-3H3,(H,50,53)/b20-18+,21-19-
• InChIKey: AFEKBSISQJYDIT-FXUQRDQZSA-N
• XLogP: 11.49
• TPSA: 178.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.22
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

The IUPAC name of [3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate (CID 74763885) is [3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate.

What is the SMILES notation for [3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

The canonical SMILES for [3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OC)OCCNC(=O)C(N)CCCN.

What is the InChIKey of [3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

The InChIKey is AFEKBSISQJYDIT-FXUQRDQZSA-N. The full InChI is InChI=1S/C47H90N3O9P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-45(51)56-41-43(42-58-60(54,55-3)57-40-39-50-47(53)44(49)35-34-38-48)59-46(52)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,43-44H,4-17,22-42,48-49H2,1-3H3,(H,50,53)/b20-18+,21-19-.

What are the key properties of [3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

[3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate has a molecular weight of 872.22 g/mol, XLogP of 11.49, 45 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(2,5-diaminopentanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate is sourced from PubChem (CID 74763885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).