[(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate

C56H106O10 — CID 134780026

About [(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate

[(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate (PubChem CID 134780026) has the molecular formula C56H106O10 and a molecular weight of 939.45 g/mol. Its IUPAC name is [(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate
• PubChem CID: 134780026
• Molecular Formula: C56H106O10
• Molecular Weight: 939.45 g/mol
• Exact Mass: 938.78
• IUPAC Name: [(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C56H106O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(59)65-49(48-64-56-55(62)54(61)53(60)50(46-57)66-56)47-63-51(58)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,49-50,53-57,60-62H,3-16,18,20-48H2,1-2H3/b19-17+/t49-,50-,53+,54?,55?,56-/m0/s1
• InChIKey: XVPWNQXGBZVAQW-CHESPECWSA-N
• XLogP: 13.85
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 49
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.45
LogP ≤ 5	13.85
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-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate?

The IUPAC name of [(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate (CID 134780026) is [(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate?

The canonical SMILES for [(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate?

The InChIKey is XVPWNQXGBZVAQW-CHESPECWSA-N. The full InChI is InChI=1S/C56H106O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(59)65-49(48-64-56-55(62)54(61)53(60)50(46-57)66-56)47-63-51(58)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,49-50,53-57,60-62H,3-16,18,20-48H2,1-2H3/b19-17+/t49-,50-,53+,54?,55?,56-/m0/s1.

What are the key properties of [(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate?

[(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate has a molecular weight of 939.45 g/mol, XLogP of 13.85, 49 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate is sourced from PubChem (CID 134780026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).