[(2S)-1-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate

C56H108O10 — CID 134756266

About [(2S)-1-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate

[(2S)-1-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate (PubChem CID 134756266) has the molecular formula C56H108O10 and a molecular weight of 941.47 g/mol. Its IUPAC name is [(2S)-1-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [(2S)-1-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate
• PubChem CID: 134756266
• Molecular Formula: C56H108O10
• Molecular Weight: 941.47 g/mol
• Exact Mass: 940.79
• IUPAC Name: [(2S)-1-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C56H108O10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-52(59)65-49(48-64-56-55(62)54(61)53(60)50(46-57)66-56)47-63-51(58)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h49-50,53-57,60-62H,3-48H2,1-2H3/t49-,50-,53+,54?,55?,56-/m1/s1
• InChIKey: OSJHZBKUKMMUGJ-WEECSCNXSA-N
• XLogP: 14.07
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 50
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.47
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate?

The IUPAC name of [(2S)-1-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate (CID 134756266) is [(2S)-1-henicosanoyloxy-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-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate?

The canonical SMILES for [(2S)-1-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

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

The InChIKey is OSJHZBKUKMMUGJ-WEECSCNXSA-N. The full InChI is InChI=1S/C56H108O10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-52(59)65-49(48-64-56-55(62)54(61)53(60)50(46-57)66-56)47-63-51(58)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h49-50,53-57,60-62H,3-48H2,1-2H3/t49-,50-,53+,54?,55?,56-/m1/s1.

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

[(2S)-1-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate has a molecular weight of 941.47 g/mol, XLogP of 14.07, 50 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 134756266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).