[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate

C43H80NO8P — CID 134780364

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate (PubChem CID 134780364) has the molecular formula C43H80NO8P and a molecular weight of 770.09 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate
• PubChem CID: 134780364
• Molecular Formula: C43H80NO8P
• Molecular Weight: 770.09 g/mol
• Exact Mass: 769.56
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)/C=C/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17,19,30,32,34,36,41H,3-16,18,20-29,31,33,35,37-40,44H2,1-2H3,(H,47,48)/b19-17+,32-30+,36-34+/t41-/m1/s1
• InChIKey: XYVNFKLOKDLZEM-RVAATLDTSA-N
• XLogP: 12.16
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.09
LogP ≤ 5	12.16
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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate (CID 134780364) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate is CCCCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)/C=C/C=C/CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate?

The InChIKey is XYVNFKLOKDLZEM-RVAATLDTSA-N. The full InChI is InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17,19,30,32,34,36,41H,3-16,18,20-29,31,33,35,37-40,44H2,1-2H3,(H,47,48)/b19-17+,32-30+,36-34+/t41-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate has a molecular weight of 770.09 g/mol, XLogP of 12.16, 40 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-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate is sourced from PubChem (CID 134780364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).