[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate

C47H88NO8P — CID 134774351

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate (PubChem CID 134774351) has the molecular formula C47H88NO8P and a molecular weight of 826.19 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate
• PubChem CID: 134774351
• Molecular Formula: C47H88NO8P
• Molecular Weight: 826.19 g/mol
• Exact Mass: 825.62
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,45H,3-11,13,15-17,19,21-25,27,29-44,48H2,1-2H3,(H,51,52)/b14-12+,20-18+,28-26+/t45-/m1/s1
• InChIKey: VUGMHOJTOVGQMC-FBOCKMHJSA-N
• XLogP: 13.73
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.19
LogP ≤ 5	13.73
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-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate (CID 134774351) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate?

The InChIKey is VUGMHOJTOVGQMC-FBOCKMHJSA-N. The full InChI is InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,45H,3-11,13,15-17,19,21-25,27,29-44,48H2,1-2H3,(H,51,52)/b14-12+,20-18+,28-26+/t45-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate has a molecular weight of 826.19 g/mol, XLogP of 13.73, 44 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-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate is sourced from PubChem (CID 134774351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).