[2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate

C58H110O10 — CID 138148886

About [2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate

[2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate (PubChem CID 138148886) has the molecular formula C58H110O10 and a molecular weight of 967.51 g/mol. Its IUPAC name is [2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
• PubChem CID: 138148886
• Molecular Formula: C58H110O10
• Molecular Weight: 967.51 g/mol
• Exact Mass: 966.81
• IUPAC Name: [2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C58H110O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-53(60)65-49-51(50-66-58-57(64)56(63)55(62)52(48-59)68-58)67-54(61)47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,51-52,55-59,62-64H,3-21,23,25-50H2,1-2H3/b24-22-
• InChIKey: DYPGSGXOPZFUDZ-GYHWCHFESA-N
• XLogP: 14.63
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 51
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.51
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate?

The IUPAC name of [2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate (CID 138148886) is [2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate.

What is the SMILES notation for [2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate?

The canonical SMILES for [2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate?

The InChIKey is DYPGSGXOPZFUDZ-GYHWCHFESA-N. The full InChI is InChI=1S/C58H110O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-53(60)65-49-51(50-66-58-57(64)56(63)55(62)52(48-59)68-58)67-54(61)47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,51-52,55-59,62-64H,3-21,23,25-50H2,1-2H3/b24-22-.

What are the key properties of [2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate?

[2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate has a molecular weight of 967.51 g/mol, XLogP of 14.63, 51 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-tetracos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate is sourced from PubChem (CID 138148886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).