[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate

C55H94O12S — CID 165234292

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate (PubChem CID 165234292) has the molecular formula C55H94O12S and a molecular weight of 979.41 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 165234292
• Molecular Formula: C55H94O12S
• Molecular Weight: 979.41 g/mol
• Exact Mass: 978.65
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C55H94O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-63-47-49(48-64-55-53(59)54(67-68(60,61)62)52(58)50(46-56)66-55)65-51(57)44-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24-25,27-28,30,49-50,52-56,58-59H,3-4,6,8-10,12,14-16,20,23,26,29,31-48H2,1-2H3,(H,60,61,62)/b7-5-,13-11-,19-17-,22-21-,25-24-,28-27-,30-18-
• InChIKey: JFIYGPDAETUXOG-YLUUGYNHSA-N
• XLogP: 12.41
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 45
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.41
LogP ≤ 5	12.41
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-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate (CID 165234292) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is JFIYGPDAETUXOG-YLUUGYNHSA-N. The full InChI is InChI=1S/C55H94O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-63-47-49(48-64-55-53(59)54(67-68(60,61)62)52(58)50(46-56)66-55)65-51(57)44-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24-25,27-28,30,49-50,52-56,58-59H,3-4,6,8-10,12,14-16,20,23,26,29,31-48H2,1-2H3,(H,60,61,62)/b7-5-,13-11-,19-17-,22-21-,25-24-,28-27-,30-18-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 979.41 g/mol, XLogP of 12.41, 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-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]propan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 165234292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).