[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate

C58H110O15 — CID 132997882

About [1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate

[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate (PubChem CID 132997882) has the molecular formula C58H110O15 and a molecular weight of 1047.50 g/mol. Its IUPAC name is [1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate
• PubChem CID: 132997882
• Molecular Formula: C58H110O15
• Molecular Weight: 1047.50 g/mol
• Exact Mass: 1046.78
• IUPAC Name: [1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C58H110O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-50(61)71-46(43-68-49(60)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2)44-69-57-56(67)54(65)52(63)48(73-57)45-70-58-55(66)53(64)51(62)47(42-59)72-58/h46-48,51-59,62-67H,3-45H2,1-2H3
• InChIKey: YNJWZAFXZXEYFL-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 49
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1047.50
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate?

The IUPAC name of [1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate (CID 132997882) is [1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate?

The canonical SMILES for [1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate?

The InChIKey is YNJWZAFXZXEYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H110O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-50(61)71-46(43-68-49(60)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2)44-69-57-56(67)54(65)52(63)48(73-57)45-70-58-55(66)53(64)51(62)47(42-59)72-58/h46-48,51-59,62-67H,3-45H2,1-2H3.

What are the key properties of [1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate?

[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate has a molecular weight of 1047.50 g/mol, XLogP of 10.34, 49 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 132997882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).