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

C62H118O15 — CID 138312621

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

[1-icosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptacosanoate (PubChem CID 138312621) has the molecular formula C62H118O15 and a molecular weight of 1103.61 g/mol. Its IUPAC name is [1-icosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptacosanoate.

Molecular Properties

• Compound Name: [1-icosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptacosanoate
• PubChem CID: 138312621
• Molecular Formula: C62H118O15
• Molecular Weight: 1103.61 g/mol
• Exact Mass: 1102.85
• IUPAC Name: [1-icosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C62H118O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-54(65)75-50(47-72-53(64)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2)48-73-61-60(71)58(69)56(67)52(77-61)49-74-62-59(70)57(68)55(66)51(46-63)76-62/h50-52,55-63,66-71H,3-49H2,1-2H3
• InChIKey: ZGPBRLBKERUYQH-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 53
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1103.61
LogP ≤ 5	11.90
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-icosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptacosanoate?

The IUPAC name of [1-icosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptacosanoate (CID 138312621) is [1-icosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptacosanoate.

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

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

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

The InChIKey is ZGPBRLBKERUYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H118O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-54(65)75-50(47-72-53(64)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2)48-73-61-60(71)58(69)56(67)52(77-61)49-74-62-59(70)57(68)55(66)51(46-63)76-62/h50-52,55-63,66-71H,3-49H2,1-2H3.

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

[1-icosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptacosanoate has a molecular weight of 1103.61 g/mol, XLogP of 11.90, 53 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-icosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptacosanoate is sourced from PubChem (CID 138312621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).