[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate

C44H86NO8P — CID 134777603

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate (PubChem CID 134777603) has the molecular formula C44H86NO8P and a molecular weight of 788.14 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate
• PubChem CID: 134777603
• Molecular Formula: C44H86NO8P
• Molecular Weight: 788.14 g/mol
• Exact Mass: 787.61
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C44H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h18,22,42H,3-17,19-21,23-41,45H2,1-2H3,(H,48,49)/b22-18+/t42-/m1/s1
• InChIKey: WYPHFJFDOOPRTG-YQAWBIJASA-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 [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate (CID 134777603) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate is CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate?

The InChIKey is WYPHFJFDOOPRTG-YQAWBIJASA-N. The full InChI is InChI=1S/C44H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h18,22,42H,3-17,19-21,23-41,45H2,1-2H3,(H,48,49)/b22-18+/t42-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate 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 [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 134777603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).