[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate

C45H84NO8P — CID 134752402

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate (PubChem CID 134752402) has the molecular formula C45H84NO8P and a molecular weight of 798.14 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate
• PubChem CID: 134752402
• Molecular Formula: C45H84NO8P
• Molecular Weight: 798.14 g/mol
• Exact Mass: 797.59
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h14,16-19,23,43H,3-13,15,20-22,24-42,46H2,1-2H3,(H,49,50)/b16-14+,19-17+,23-18+/t43-/m1/s1
• InChIKey: NIKCJNBLCUWXIE-VMNLLORXSA-N
• XLogP: 12.95
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.14
LogP ≤ 5	12.95
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate (CID 134752402) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate?

The InChIKey is NIKCJNBLCUWXIE-VMNLLORXSA-N. The full InChI is InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h14,16-19,23,43H,3-13,15,20-22,24-42,46H2,1-2H3,(H,49,50)/b16-14+,19-17+,23-18+/t43-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate has a molecular weight of 798.14 g/mol, XLogP of 12.95, 42 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-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate is sourced from PubChem (CID 134752402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).