[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate

C56H100O12S — CID 165221001

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate (PubChem CID 165221001) has the molecular formula C56H100O12S and a molecular weight of 997.47 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate
• PubChem CID: 165221001
• Molecular Formula: C56H100O12S
• Molecular Weight: 997.47 g/mol
• Exact Mass: 996.69
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C56H100O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-52(58)66-50(49-65-56-54(60)55(68-69(61,62)63)53(59)51(47-57)67-56)48-64-46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,50-51,53-57,59-60H,3-4,6,8-10,12,14-16,18,20-22,25,28-49H2,1-2H3,(H,61,62,63)/b7-5-,13-11-,19-17-,24-23-,27-26-
• InChIKey: HESWWUMDKYFQDU-ZCWGMXLTSA-N
• XLogP: 13.25
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.47
LogP ≤ 5	13.25
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-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate (CID 165221001) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCC)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-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The InChIKey is HESWWUMDKYFQDU-ZCWGMXLTSA-N. The full InChI is InChI=1S/C56H100O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-52(58)66-50(49-65-56-54(60)55(68-69(61,62)63)53(59)51(47-57)67-56)48-64-46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,50-51,53-57,59-60H,3-4,6,8-10,12,14-16,18,20-22,25,28-49H2,1-2H3,(H,61,62,63)/b7-5-,13-11-,19-17-,24-23-,27-26-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate has a molecular weight of 997.47 g/mol, XLogP of 13.25, 48 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-henicosoxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate is sourced from PubChem (CID 165221001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).