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

C61H114O10 — CID 134743057

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

[(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate (PubChem CID 134743057) has the molecular formula C61H114O10 and a molecular weight of 1007.57 g/mol. Its IUPAC name is [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate
• PubChem CID: 134743057
• Molecular Formula: C61H114O10
• Molecular Weight: 1007.57 g/mol
• Exact Mass: 1006.84
• IUPAC Name: [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H114O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-56(63)68-52-54(53-69-61-60(67)59(66)58(65)55(51-62)71-61)70-57(64)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/h33,35,41,43,54-55,58-62,65-67H,3-32,34,36-40,42,44-53H2,1-2H3/b35-33+,43-41+/t54-,55-,58+,59?,60?,61-/m0/s1
• InChIKey: KAXRVCMXFBBRSP-GMKZRGETSA-N
• XLogP: 15.57
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.57
LogP ≤ 5	15.57
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 [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate?

The IUPAC name of [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate (CID 134743057) is [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate.

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

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

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

The InChIKey is KAXRVCMXFBBRSP-GMKZRGETSA-N. The full InChI is InChI=1S/C61H114O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-56(63)68-52-54(53-69-61-60(67)59(66)58(65)55(51-62)71-61)70-57(64)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/h33,35,41,43,54-55,58-62,65-67H,3-32,34,36-40,42,44-53H2,1-2H3/b35-33+,43-41+/t54-,55-,58+,59?,60?,61-/m0/s1.

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

[(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate has a molecular weight of 1007.57 g/mol, XLogP of 15.57, 53 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 134743057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).