[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C50H92O12S — CID 165296919

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 165296919) has the molecular formula C50H92O12S and a molecular weight of 917.34 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 165296919
• Molecular Formula: C50H92O12S
• Molecular Weight: 917.34 g/mol
• Exact Mass: 916.63
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/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/C50H92O12S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-58-42-44(43-59-50-48(54)49(62-63(55,56)57)47(53)45(41-51)61-50)60-46(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,44-45,47-51,53-54H,3-5,7,9-11,13,15-17,19,21-43H2,1-2H3,(H,55,56,57)/b8-6-,14-12-,20-18-
• InChIKey: STIQZRWIWUFUNT-HLMRNWPHSA-N
• XLogP: 11.36
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.34
LogP ≤ 5	11.36
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)-icosa-11,14,17-trienoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 165296919) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

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

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/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)-icosa-11,14,17-trienoate?

The InChIKey is STIQZRWIWUFUNT-HLMRNWPHSA-N. The full InChI is InChI=1S/C50H92O12S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-58-42-44(43-59-50-48(54)49(62-63(55,56)57)47(53)45(41-51)61-50)60-46(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,44-45,47-51,53-54H,3-5,7,9-11,13,15-17,19,21-43H2,1-2H3,(H,55,56,57)/b8-6-,14-12-,20-18-.

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 917.34 g/mol, XLogP of 11.36, 44 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)-icosa-11,14,17-trienoate is sourced from PubChem (CID 165296919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).