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

C57H112O12S — CID 165236702

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] hexacosanoate (PubChem CID 165236702) has the molecular formula C57H112O12S and a molecular weight of 1021.58 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] hexacosanoate
• PubChem CID: 165236702
• Molecular Formula: C57H112O12S
• Molecular Weight: 1021.58 g/mol
• Exact Mass: 1020.79
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] hexacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C57H112O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-53(59)67-51(50-66-57-55(61)56(69-70(62,63)64)54(60)52(48-58)68-57)49-65-47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h51-52,54-58,60-61H,3-50H2,1-2H3,(H,62,63,64)
• InChIKey: JOSRWAFYHHPUIC-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 54
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.58
LogP ≤ 5	14.76
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-docosoxypropan-2-yl] hexacosanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] hexacosanoate (CID 165236702) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] hexacosanoate.

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

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)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-docosoxypropan-2-yl] hexacosanoate?

The InChIKey is JOSRWAFYHHPUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H112O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-53(59)67-51(50-66-57-55(61)56(69-70(62,63)64)54(60)52(48-58)68-57)49-65-47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h51-52,54-58,60-61H,3-50H2,1-2H3,(H,62,63,64).

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] hexacosanoate has a molecular weight of 1021.58 g/mol, XLogP of 14.76, 54 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-docosoxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 165236702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).