[(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate

C55H104O10 — CID 134737100

About [(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate

[(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate (PubChem CID 134737100) has the molecular formula C55H104O10 and a molecular weight of 925.43 g/mol. Its IUPAC name is [(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate
• PubChem CID: 134737100
• Molecular Formula: C55H104O10
• Molecular Weight: 925.43 g/mol
• Exact Mass: 924.76
• IUPAC Name: [(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate
• SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H104O10/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/h14,16,48-49,52-56,59-61H,3-13,15,17-47H2,1-2H3/b16-14+/t48-,49-,52+,53?,54?,55-/m1/s1
• InChIKey: HYVFESWBOUEVEO-WIEDJXGVSA-N
• XLogP: 13.46
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.43
LogP ≤ 5	13.46
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-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate?

The IUPAC name of [(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate (CID 134737100) is [(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate.

What is the SMILES notation for [(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate?

The canonical SMILES for [(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate is CCCCCC/C=C/CCCCCCCCCCCC(=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 [(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate?

The InChIKey is HYVFESWBOUEVEO-WIEDJXGVSA-N. The full InChI is InChI=1S/C55H104O10/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/h14,16,48-49,52-56,59-61H,3-13,15,17-47H2,1-2H3/b16-14+/t48-,49-,52+,53?,54?,55-/m1/s1.

What are the key properties of [(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate?

[(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate has a molecular weight of 925.43 g/mol, XLogP of 13.46, 48 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 134737100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).