[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

C67H116O14 — CID 164506219

About [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (PubChem CID 164506219) has the molecular formula C67H116O14 and a molecular weight of 1145.65 g/mol. Its IUPAC name is [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

Molecular Properties

• Compound Name: [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• PubChem CID: 164506219
• Molecular Formula: C67H116O14
• Molecular Weight: 1145.65 g/mol
• Exact Mass: 1144.84
• IUPAC Name: [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C67H116O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-76-53-56(54-77-66-65(75)63(73)61(71)58(81-66)55-78-67-64(74)62(72)60(70)57(52-68)80-67)79-59(69)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/h6,8,12,14-15,17-18,20-21,23-24,26-27,29,56-58,60-68,70-75H,3-5,7,9-11,13,16,19,22,25,28,30-55H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,26-24-,29-27-
• InChIKey: ZRNBGCJMTAQHQG-OCSGDFJFSA-N
• XLogP: 12.75
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 52
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.65
LogP ≤ 5	12.75
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-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The IUPAC name of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (CID 164506219) is [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

What is the SMILES notation for [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The canonical SMILES for [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The InChIKey is ZRNBGCJMTAQHQG-OCSGDFJFSA-N. The full InChI is InChI=1S/C67H116O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-76-53-56(54-77-66-65(75)63(73)61(71)58(81-66)55-78-67-64(74)62(72)60(70)57(52-68)80-67)79-59(69)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/h6,8,12,14-15,17-18,20-21,23-24,26-27,29,56-58,60-68,70-75H,3-5,7,9-11,13,16,19,22,25,28,30-55H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,26-24-,29-27-.

What are the key properties of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate has a molecular weight of 1145.65 g/mol, XLogP of 12.75, 52 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is sourced from PubChem (CID 164506219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).