[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate

C48H91O10P — CID 134719978

About [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate (PubChem CID 134719978) has the molecular formula C48H91O10P and a molecular weight of 859.22 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate
• PubChem CID: 134719978
• Molecular Formula: C48H91O10P
• Molecular Weight: 859.22 g/mol
• Exact Mass: 858.63
• IUPAC Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C48H91O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h17,19,30,32,45-46,49-50H,3-16,18,20-29,31,33-44H2,1-2H3,(H,53,54)/b19-17+,32-30+/t45-,46+/m1/s1
• InChIKey: AYLSQOAVSWLKLY-IXASYYRISA-N
• XLogP: 13.34
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.22
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate?

The IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate (CID 134719978) is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate.

What is the SMILES notation for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate?

The canonical SMILES for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCC/C=C/CCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate?

The InChIKey is AYLSQOAVSWLKLY-IXASYYRISA-N. The full InChI is InChI=1S/C48H91O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h17,19,30,32,45-46,49-50H,3-16,18,20-29,31,33-44H2,1-2H3,(H,53,54)/b19-17+,32-30+/t45-,46+/m1/s1.

What are the key properties of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate?

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate has a molecular weight of 859.22 g/mol, XLogP of 13.34, 46 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate is sourced from PubChem (CID 134719978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).