[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate

C49H94NO8P — CID 53479725

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 53479725) has the molecular formula C49H94NO8P and a molecular weight of 856.26 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 53479725
• Molecular Formula: C49H94NO8P
• Molecular Weight: 856.26 g/mol
• Exact Mass: 855.67
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50)45-55-48(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/b19-17-,20-18-/t47-/m1/s1
• InChIKey: GFNXSHJMMCRBMB-FRWASNMLSA-N
• XLogP: 14.73
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.26
LogP ≤ 5	14.73
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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate (CID 53479725) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The InChIKey is GFNXSHJMMCRBMB-FRWASNMLSA-N. The full InChI is InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50)45-55-48(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/b19-17-,20-18-/t47-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 856.26 g/mol, XLogP of 14.73, 47 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-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 53479725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).