[1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C57H98O15 — CID 138303963

About [1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 138303963) has the molecular formula C57H98O15 and a molecular weight of 1023.40 g/mol. Its IUPAC name is [1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 138303963
• Molecular Formula: C57H98O15
• Molecular Weight: 1023.40 g/mol
• Exact Mass: 1022.69
• IUPAC Name: [1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C57H98O15/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-49(60)70-45(42-67-48(59)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)43-68-56-55(66)53(64)51(62)47(72-56)44-69-57-54(65)52(63)50(61)46(41-58)71-57/h11-14,17-20,22,24,45-47,50-58,61-66H,3-10,15-16,21,23,25-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-
• InChIKey: YFFVVETUWXWIID-FCEKXGAYSA-N
• XLogP: 8.83
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1023.40
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 138303963) is [1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is YFFVVETUWXWIID-FCEKXGAYSA-N. The full InChI is InChI=1S/C57H98O15/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-49(60)70-45(42-67-48(59)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)43-68-56-55(66)53(64)51(62)47(72-56)44-69-57-54(65)52(63)50(61)46(41-58)71-57/h11-14,17-20,22,24,45-47,50-58,61-66H,3-10,15-16,21,23,25-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-.

What are the key properties of [1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 1023.40 g/mol, XLogP of 8.83, 43 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 138303963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).