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

C54H106O12S — CID 165218290

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tetracosoxypropan-2-yl] henicosanoate (PubChem CID 165218290) has the molecular formula C54H106O12S and a molecular weight of 979.50 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tetracosoxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tetracosoxypropan-2-yl] henicosanoate
• PubChem CID: 165218290
• Molecular Formula: C54H106O12S
• Molecular Weight: 979.50 g/mol
• Exact Mass: 978.74
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tetracosoxypropan-2-yl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H106O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-62-46-48(47-63-54-52(58)53(66-67(59,60)61)51(57)49(45-55)65-54)64-50(56)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h48-49,51-55,57-58H,3-47H2,1-2H3,(H,59,60,61)
• InChIKey: GTSRAGYPMCXQAV-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 51
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.50
LogP ≤ 5	13.59
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-tetracosoxypropan-2-yl] henicosanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tetracosoxypropan-2-yl] henicosanoate (CID 165218290) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tetracosoxypropan-2-yl] henicosanoate.

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

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tetracosoxypropan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is GTSRAGYPMCXQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H106O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-62-46-48(47-63-54-52(58)53(66-67(59,60)61)51(57)49(45-55)65-54)64-50(56)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h48-49,51-55,57-58H,3-47H2,1-2H3,(H,59,60,61).

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tetracosoxypropan-2-yl] henicosanoate has a molecular weight of 979.50 g/mol, XLogP of 13.59, 51 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-tetracosoxypropan-2-yl] henicosanoate is sourced from PubChem (CID 165218290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).