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

C62H122O12S — CID 165220765

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] octacosanoate (PubChem CID 165220765) has the molecular formula C62H122O12S and a molecular weight of 1091.71 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] octacosanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] octacosanoate
• PubChem CID: 165220765
• Molecular Formula: C62H122O12S
• Molecular Weight: 1091.71 g/mol
• Exact Mass: 1090.87
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] octacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C62H122O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-58(64)72-56(55-71-62-60(66)61(74-75(67,68)69)59(65)57(53-63)73-62)54-70-52-50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h56-57,59-63,65-66H,3-55H2,1-2H3,(H,67,68,69)
• InChIKey: HDUJVPPZOUUIMT-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 59
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.71
LogP ≤ 5	16.71
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-pentacosoxypropan-2-yl] octacosanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] octacosanoate (CID 165220765) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] octacosanoate.

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

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] octacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)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-pentacosoxypropan-2-yl] octacosanoate?

The InChIKey is HDUJVPPZOUUIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H122O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-58(64)72-56(55-71-62-60(66)61(74-75(67,68)69)59(65)57(53-63)73-62)54-70-52-50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h56-57,59-63,65-66H,3-55H2,1-2H3,(H,67,68,69).

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] octacosanoate has a molecular weight of 1091.71 g/mol, XLogP of 16.71, 59 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-pentacosoxypropan-2-yl] octacosanoate is sourced from PubChem (CID 165220765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).