[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate

C39H68O12S — CID 165310811

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate (PubChem CID 165310811) has the molecular formula C39H68O12S and a molecular weight of 761.03 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate
• PubChem CID: 165310811
• Molecular Formula: C39H68O12S
• Molecular Weight: 761.03 g/mol
• Exact Mass: 760.44
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCC
• InChI: InChI=1S/C39H68O12S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-47-31-33(49-35(41)28-4-2)32-48-39-37(43)38(51-52(44,45)46)36(42)34(30-40)50-39/h5-6,8-9,11-12,14-15,33-34,36-40,42-43H,3-4,7,10,13,16-32H2,1-2H3,(H,44,45,46)/b6-5-,9-8-,12-11-,15-14-
• InChIKey: VQKPJGTYEFUGPQ-AFSLFLIVSA-N
• XLogP: 6.84
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.03
LogP ≤ 5	6.84
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-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate (CID 165310811) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate?

The InChIKey is VQKPJGTYEFUGPQ-AFSLFLIVSA-N. The full InChI is InChI=1S/C39H68O12S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-47-31-33(49-35(41)28-4-2)32-48-39-37(43)38(51-52(44,45)46)36(42)34(30-40)50-39/h5-6,8-9,11-12,14-15,33-34,36-40,42-43H,3-4,7,10,13,16-32H2,1-2H3,(H,44,45,46)/b6-5-,9-8-,12-11-,15-14-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate has a molecular weight of 761.03 g/mol, XLogP of 6.84, 32 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-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] butanoate is sourced from PubChem (CID 165310811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).