[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate

C49H88NO9P — CID 156987896

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate (PubChem CID 156987896) has the molecular formula C49H88NO9P and a molecular weight of 866.21 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate
• PubChem CID: 156987896
• Molecular Formula: C49H88NO9P
• Molecular Weight: 866.21 g/mol
• Exact Mass: 865.62
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate
• SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C49H88NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-31-35-39-48(51)55-43-45(44-57-60(53,54)56-42-41-50)58-49(52)40-36-32-28-25-26-30-34-38-47-46(59-47)37-33-29-10-8-6-4-2/h14-15,25,28-30,33-34,45-47H,3-13,16-24,26-27,31-32,35-44,50H2,1-2H3,(H,53,54)/b15-14-,28-25-,33-29-,34-30-/t45-,46?,47?/m1/s1
• InChIKey: DIBQQPWVIQQILS-IDFXAUNPSA-N
• XLogP: 13.27
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.21
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate (CID 156987896) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate is CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate?

The InChIKey is DIBQQPWVIQQILS-IDFXAUNPSA-N. The full InChI is InChI=1S/C49H88NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-31-35-39-48(51)55-43-45(44-57-60(53,54)56-42-41-50)58-49(52)40-36-32-28-25-26-30-34-38-47-46(59-47)37-33-29-10-8-6-4-2/h14-15,25,28-30,33-34,45-47H,3-13,16-24,26-27,31-32,35-44,50H2,1-2H3,(H,53,54)/b15-14-,28-25-,33-29-,34-30-/t45-,46?,47?/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate has a molecular weight of 866.21 g/mol, XLogP of 13.27, 44 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 156987896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).