[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate

C45H84NO8P — CID 134724715

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate (PubChem CID 134724715) has the molecular formula C45H84NO8P and a molecular weight of 798.14 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate
• PubChem CID: 134724715
• Molecular Formula: C45H84NO8P
• Molecular Weight: 798.14 g/mol
• Exact Mass: 797.59
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,31,33,35,37,43H,3-16,18,20-30,32,34,36,38-42,46H2,1-2H3,(H,49,50)/b19-17+,33-31+,37-35+/t43-/m1/s1
• InChIKey: CPKQHMABHDVSPS-FHYBTBNOSA-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': 'Michael_acceptor_1', '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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate (CID 134724715) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The InChIKey is CPKQHMABHDVSPS-FHYBTBNOSA-N. The full InChI is InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,31,33,35,37,43H,3-16,18,20-30,32,34,36,38-42,46H2,1-2H3,(H,49,50)/b19-17+,33-31+,37-35+/t43-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate is sourced from PubChem (CID 134724715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).