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

C38H72O14 — CID 164506053

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

[1-henicosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] acetate (PubChem CID 164506053) has the molecular formula C38H72O14 and a molecular weight of 752.98 g/mol. Its IUPAC name is [1-henicosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-henicosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] acetate
• PubChem CID: 164506053
• Molecular Formula: C38H72O14
• Molecular Weight: 752.98 g/mol
• Exact Mass: 752.49
• IUPAC Name: [1-henicosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] acetate
• SMILES: CCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(C)=O
• InChI: InChI=1S/C38H72O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-47-24-28(50-27(2)40)25-48-37-36(46)34(44)32(42)30(52-37)26-49-38-35(45)33(43)31(41)29(23-39)51-38/h28-39,41-46H,3-26H2,1-2H3
• InChIKey: ZRFXKAQLOAMUND-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.98
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-henicosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] acetate (CID 164506053) is [1-henicosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] acetate.

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

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

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

The InChIKey is ZRFXKAQLOAMUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-47-24-28(50-27(2)40)25-48-37-36(46)34(44)32(42)30(52-37)26-49-38-35(45)33(43)31(41)29(23-39)51-38/h28-39,41-46H,3-26H2,1-2H3.

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

[1-henicosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] acetate has a molecular weight of 752.98 g/mol, XLogP of 3.01, 30 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-henicosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] acetate is sourced from PubChem (CID 164506053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).