[(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

C57H100O15 — CID 134751319

About [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

[(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134751319) has the molecular formula C57H100O15 and a molecular weight of 1025.41 g/mol. Its IUPAC name is [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134751319
• Molecular Formula: C57H100O15
• Molecular Weight: 1025.41 g/mol
• Exact Mass: 1024.71
• IUPAC Name: [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)CO[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)C(O)C2O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C57H100O15/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/h11,13,17,19,25,27,31,33,45-47,50-58,61-66H,3-10,12,14-16,18,20-24,26,28-30,32,34-44H2,1-2H3/b13-11+,19-17+,27-25+,33-31+/t45-,46+,47+,50-,51-,52?,53?,54?,55?,56+,57+/m1/s1
• InChIKey: MYLZUPCMSHDPLJ-CAFNVUIRSA-N
• XLogP: 9.05
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 44
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1025.41
LogP ≤ 5	9.05
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 [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The IUPAC name of [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (CID 134751319) is [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

What is the SMILES notation for [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The canonical SMILES for [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)CO[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)C(O)C2O)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The InChIKey is MYLZUPCMSHDPLJ-CAFNVUIRSA-N. The full InChI is InChI=1S/C57H100O15/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/h11,13,17,19,25,27,31,33,45-47,50-58,61-66H,3-10,12,14-16,18,20-24,26,28-30,32,34-44H2,1-2H3/b13-11+,19-17+,27-25+,33-31+/t45-,46+,47+,50-,51-,52?,53?,54?,55?,56+,57+/m1/s1.

What are the key properties of [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

[(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 1025.41 g/mol, XLogP of 9.05, 44 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134751319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).