[2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

C60H119NO11S — CID 138226505

About [2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

[2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 138226505) has the molecular formula C60H119NO11S and a molecular weight of 1062.67 g/mol. Its IUPAC name is [2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 138226505
• Molecular Formula: C60H119NO11S
• Molecular Weight: 1062.67 g/mol
• Exact Mass: 1061.85
• IUPAC Name: [2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H119NO11S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-56(64)61-53(52-70-60-58(66)59(72-73(67,68)69)57(65)55(51-62)71-60)54(63)49-47-45-43-41-39-37-35-33-20-18-16-14-12-10-8-6-4-2/h53-55,57-60,62-63,65-66H,3-52H2,1-2H3,(H,61,64)(H,67,68,69)
• InChIKey: OFSSMFHKVYSDEN-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 56
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.67
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 138226505) is [2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is OFSSMFHKVYSDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H119NO11S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-56(64)61-53(52-70-60-58(66)59(72-73(67,68)69)57(65)55(51-62)71-60)54(63)49-47-45-43-41-39-37-35-33-20-18-16-14-12-10-8-6-4-2/h53-55,57-60,62-63,65-66H,3-52H2,1-2H3,(H,61,64)(H,67,68,69).

What are the key properties of [2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

[2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 1062.67 g/mol, XLogP of 15.24, 56 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(dotriacontanoylamino)-3-hydroxydocosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138226505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).