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

C48H95NO11S — CID 138291477

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

[2-[2-(hexacosanoylamino)-3-hydroxyhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 138291477) has the molecular formula C48H95NO11S and a molecular weight of 894.35 g/mol. Its IUPAC name is [2-[2-(hexacosanoylamino)-3-hydroxyhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[2-(hexacosanoylamino)-3-hydroxyhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 138291477
• Molecular Formula: C48H95NO11S
• Molecular Weight: 894.35 g/mol
• Exact Mass: 893.66
• IUPAC Name: [2-[2-(hexacosanoylamino)-3-hydroxyhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C48H95NO11S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h41-43,45-48,50-51,53-54H,3-40H2,1-2H3,(H,49,52)(H,55,56,57)
• InChIKey: WSVGHWASGKIWOR-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.35
LogP ≤ 5	10.56
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-(hexacosanoylamino)-3-hydroxyhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [2-[2-(hexacosanoylamino)-3-hydroxyhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 138291477) is [2-[2-(hexacosanoylamino)-3-hydroxyhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

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

The canonical SMILES for [2-[2-(hexacosanoylamino)-3-hydroxyhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCCCC.

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

The InChIKey is WSVGHWASGKIWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95NO11S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h41-43,45-48,50-51,53-54H,3-40H2,1-2H3,(H,49,52)(H,55,56,57).

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

[2-[2-(hexacosanoylamino)-3-hydroxyhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 894.35 g/mol, XLogP of 10.56, 44 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(hexacosanoylamino)-3-hydroxyhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138291477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).