[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate

C53H96O12S — CID 165246291

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate (PubChem CID 165246291) has the molecular formula C53H96O12S and a molecular weight of 957.41 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate
• PubChem CID: 165246291
• Molecular Formula: C53H96O12S
• Molecular Weight: 957.41 g/mol
• Exact Mass: 956.66
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H96O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-61-45-47(46-62-53-51(57)52(65-66(58,59)60)50(56)48(44-54)64-53)63-49(55)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,47-48,50-54,56-57H,3-4,6,8-10,12,14-16,19,22-46H2,1-2H3,(H,58,59,60)/b7-5-,13-11-,18-17-,21-20-
• InChIKey: LAUBCLQVIKSMBD-BHYOAKPMSA-N
• XLogP: 12.31
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 46
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.41
LogP ≤ 5	12.31
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': 'isolated_alkene', '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-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate (CID 165246291) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate?

The InChIKey is LAUBCLQVIKSMBD-BHYOAKPMSA-N. The full InChI is InChI=1S/C53H96O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-61-45-47(46-62-53-51(57)52(65-66(58,59)60)50(56)48(44-54)64-53)63-49(55)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,47-48,50-54,56-57H,3-4,6,8-10,12,14-16,19,22-46H2,1-2H3,(H,58,59,60)/b7-5-,13-11-,18-17-,21-20-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate has a molecular weight of 957.41 g/mol, XLogP of 12.31, 46 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-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoxy]propan-2-yl] hexadecanoate is sourced from PubChem (CID 165246291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).