[1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate

C69H126O14 — CID 164508346

About [1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate

[1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate (PubChem CID 164508346) has the molecular formula C69H126O14 and a molecular weight of 1179.75 g/mol. Its IUPAC name is [1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate.

Molecular Properties

• Compound Name: [1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate
• PubChem CID: 164508346
• Molecular Formula: C69H126O14
• Molecular Weight: 1179.75 g/mol
• Exact Mass: 1178.91
• IUPAC Name: [1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C69H126O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-61(71)81-58(56-79-68-67(77)65(75)63(73)60(83-68)57-80-69-66(76)64(74)62(72)59(54-70)82-69)55-78-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,58-60,62-70,72-77H,3-4,6,8-10,12,14-16,18,20-22,24,26-57H2,1-2H3/b7-5-,13-11-,19-17-,25-23-
• InChIKey: ZVRWTYBODRJLKZ-PEDPXMNESA-N
• XLogP: 14.20
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 57
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1179.75
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The IUPAC name of [1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate (CID 164508346) is [1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate.

What is the SMILES notation for [1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The canonical SMILES for [1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The InChIKey is ZVRWTYBODRJLKZ-PEDPXMNESA-N. The full InChI is InChI=1S/C69H126O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-61(71)81-58(56-79-68-67(77)65(75)63(73)60(83-68)57-80-69-66(76)64(74)62(72)59(54-70)82-69)55-78-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,58-60,62-70,72-77H,3-4,6,8-10,12,14-16,18,20-22,24,26-57H2,1-2H3/b7-5-,13-11-,19-17-,25-23-.

What are the key properties of [1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

[1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate has a molecular weight of 1179.75 g/mol, XLogP of 14.20, 57 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hexacosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate is sourced from PubChem (CID 164508346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).