[(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

C55H102O10 — CID 134751757

About [(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

[(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134751757) has the molecular formula C55H102O10 and a molecular weight of 923.41 g/mol. Its IUPAC name is [(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• PubChem CID: 134751757
• Molecular Formula: C55H102O10
• Molecular Weight: 923.41 g/mol
• Exact Mass: 922.75
• IUPAC Name: [(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C55H102O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-51(58)64-48(47-63-55-54(61)53(60)52(59)49(45-56)65-55)46-62-50(57)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h28,30,36,38,48-49,52-56,59-61H,3-27,29,31-35,37,39-47H2,1-2H3/b30-28+,38-36+/t48-,49-,52+,53?,54?,55-/m1/s1
• InChIKey: NCIRVKMMTSTTPG-KNRFKYDUSA-N
• XLogP: 13.23
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.41
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The IUPAC name of [(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (CID 134751757) is [(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

What is the SMILES notation for [(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The canonical SMILES for [(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The InChIKey is NCIRVKMMTSTTPG-KNRFKYDUSA-N. The full InChI is InChI=1S/C55H102O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-51(58)64-48(47-63-55-54(61)53(60)52(59)49(45-56)65-55)46-62-50(57)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h28,30,36,38,48-49,52-56,59-61H,3-27,29,31-35,37,39-47H2,1-2H3/b30-28+,38-36+/t48-,49-,52+,53?,54?,55-/m1/s1.

What are the key properties of [(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

[(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 923.41 g/mol, XLogP of 13.23, 47 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-icosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134751757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).