[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate

C63H108O12S — CID 165241908

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate (PubChem CID 165241908) has the molecular formula C63H108O12S and a molecular weight of 1089.61 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate
• PubChem CID: 165241908
• Molecular Formula: C63H108O12S
• Molecular Weight: 1089.61 g/mol
• Exact Mass: 1088.76
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C63H108O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-59(65)73-57(56-72-63-61(67)62(75-76(68,69)70)60(66)58(54-64)74-63)55-71-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,29-30,34,36,40,42,57-58,60-64,66-67H,3-4,6,8-10,12,14-16,18,20-21,26-28,31-33,35,37-39,41,43-56H2,1-2H3,(H,68,69,70)/b7-5-,13-11-,19-17-,24-22-,25-23-,30-29-,36-34-,42-40-
• InChIKey: KJGFTAZIIJNHDZ-MRMXHJOYSA-N
• XLogP: 15.31
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 52
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.61
LogP ≤ 5	15.31
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)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate (CID 165241908) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)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-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The InChIKey is KJGFTAZIIJNHDZ-MRMXHJOYSA-N. The full InChI is InChI=1S/C63H108O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-59(65)73-57(56-72-63-61(67)62(75-76(68,69)70)60(66)58(54-64)74-63)55-71-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,29-30,34,36,40,42,57-58,60-64,66-67H,3-4,6,8-10,12,14-16,18,20-21,26-28,31-33,35,37-39,41,43-56H2,1-2H3,(H,68,69,70)/b7-5-,13-11-,19-17-,24-22-,25-23-,30-29-,36-34-,42-40-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate has a molecular weight of 1089.61 g/mol, XLogP of 15.31, 52 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)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate is sourced from PubChem (CID 165241908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).