[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

C61H102O12S — CID 165324757

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (PubChem CID 165324757) has the molecular formula C61H102O12S and a molecular weight of 1059.54 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• PubChem CID: 165324757
• Molecular Formula: C61H102O12S
• Molecular Weight: 1059.54 g/mol
• Exact Mass: 1058.71
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C61H102O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-69-53-55(54-70-61-59(65)60(73-74(66,67)68)58(64)56(52-62)72-61)71-57(63)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,28-31,35,37,55-56,58-62,64-65H,3-4,6,8-10,12,14-15,20-21,26-27,32-34,36,38-54H2,1-2H3,(H,66,67,68)/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,37-35-
• InChIKey: XUFHRBRELOCVLS-SIXHKYBZSA-N
• XLogP: 14.31
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 49
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.54
LogP ≤ 5	14.31
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-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (CID 165324757) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The InChIKey is XUFHRBRELOCVLS-SIXHKYBZSA-N. The full InChI is InChI=1S/C61H102O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-69-53-55(54-70-61-59(65)60(73-74(66,67)68)58(64)56(52-62)72-61)71-57(63)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,28-31,35,37,55-56,58-62,64-65H,3-4,6,8-10,12,14-15,20-21,26-27,32-34,36,38-54H2,1-2H3,(H,66,67,68)/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,37-35-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate has a molecular weight of 1059.54 g/mol, XLogP of 14.31, 49 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-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is sourced from PubChem (CID 165324757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).