[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate

C49H94O12S — CID 165226427

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate (PubChem CID 165226427) has the molecular formula C49H94O12S and a molecular weight of 907.35 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate
• PubChem CID: 165226427
• Molecular Formula: C49H94O12S
• Molecular Weight: 907.35 g/mol
• Exact Mass: 906.65
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate
• SMILES: CCCCCCC/C=C\CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H94O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-45(51)59-43(42-58-49-47(53)48(61-62(54,55)56)46(52)44(40-50)60-49)41-57-39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h16,18,43-44,46-50,52-53H,3-15,17,19-42H2,1-2H3,(H,54,55,56)/b18-16-
• InChIKey: IAHINDKORTYJJS-VLGSPTGOSA-N
• XLogP: 11.42
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.35
LogP ≤ 5	11.42
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-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate (CID 165226427) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate is CCCCCCC/C=C\CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate?

The InChIKey is IAHINDKORTYJJS-VLGSPTGOSA-N. The full InChI is InChI=1S/C49H94O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-45(51)59-43(42-58-49-47(53)48(61-62(54,55)56)46(52)44(40-50)60-49)41-57-39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h16,18,43-44,46-50,52-53H,3-15,17,19-42H2,1-2H3,(H,54,55,56)/b18-16-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate has a molecular weight of 907.35 g/mol, XLogP of 11.42, 45 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-[(Z)-heptadec-9-enoxy]propan-2-yl] tricosanoate is sourced from PubChem (CID 165226427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).