[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate

C53H104O12S — CID 165254808

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate (PubChem CID 165254808) has the molecular formula C53H104O12S and a molecular weight of 965.47 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate
• PubChem CID: 165254808
• Molecular Formula: C53H104O12S
• Molecular Weight: 965.47 g/mol
• Exact Mass: 964.72
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C53H104O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-49(55)63-47(46-62-53-51(57)52(65-66(58,59)60)50(56)48(44-54)64-53)45-61-43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h47-48,50-54,56-57H,3-46H2,1-2H3,(H,58,59,60)
• InChIKey: MINHDGNYRNRGPM-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 50
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.47
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate (CID 165254808) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate?

The InChIKey is MINHDGNYRNRGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H104O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-49(55)63-47(46-62-53-51(57)52(65-66(58,59)60)50(56)48(44-54)64-53)45-61-43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h47-48,50-54,56-57H,3-46H2,1-2H3,(H,58,59,60).

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate has a molecular weight of 965.47 g/mol, XLogP of 13.20, 50 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate is sourced from PubChem (CID 165254808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).