[1-nonadecoxy-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

C62H112O14 — CID 164505824

About [1-nonadecoxy-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-nonadecoxy-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 164505824) has the molecular formula C62H112O14 and a molecular weight of 1081.56 g/mol. Its IUPAC name is [1-nonadecoxy-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-nonadecoxy-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: 164505824
• Molecular Formula: C62H112O14
• Molecular Weight: 1081.56 g/mol
• Exact Mass: 1080.81
• IUPAC Name: [1-nonadecoxy-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(COCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C62H112O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-54(64)74-51(48-71-46-44-42-40-38-36-34-32-30-20-18-16-14-12-10-8-6-4-2)49-72-61-60(70)58(68)56(66)53(76-61)50-73-62-59(69)57(67)55(65)52(47-63)75-62/h5,7,11,13,17,19,22-23,51-53,55-63,65-70H,3-4,6,8-10,12,14-16,18,20-21,24-50H2,1-2H3/b7-5-,13-11-,19-17-,23-22-
• InChIKey: ZQTMCPNUNBJVRL-YZVDMUQZSA-N
• XLogP: 11.47
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 50
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1081.56
LogP ≤ 5	11.47
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-nonadecoxy-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-nonadecoxy-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 164505824) is [1-nonadecoxy-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-nonadecoxy-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-nonadecoxy-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(COCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-nonadecoxy-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 ZQTMCPNUNBJVRL-YZVDMUQZSA-N. The full InChI is InChI=1S/C62H112O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-54(64)74-51(48-71-46-44-42-40-38-36-34-32-30-20-18-16-14-12-10-8-6-4-2)49-72-61-60(70)58(68)56(66)53(76-61)50-73-62-59(69)57(67)55(65)52(47-63)75-62/h5,7,11,13,17,19,22-23,51-53,55-63,65-70H,3-4,6,8-10,12,14-16,18,20-21,24-50H2,1-2H3/b7-5-,13-11-,19-17-,23-22-.

What are the key properties of [1-nonadecoxy-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-nonadecoxy-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 1081.56 g/mol, XLogP of 11.47, 50 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-nonadecoxy-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 164505824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).