[(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate

C65H122O15 — CID 134724712

About [(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate

[(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate (PubChem CID 134724712) has the molecular formula C65H122O15 and a molecular weight of 1143.68 g/mol. Its IUPAC name is [(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate
• PubChem CID: 134724712
• Molecular Formula: C65H122O15
• Molecular Weight: 1143.68 g/mol
• Exact Mass: 1142.88
• IUPAC Name: [(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate
• SMILES: CCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)C(O)C2O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C65H122O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-57(68)78-53(51-76-64-63(74)61(72)59(70)55(80-64)52-77-65-62(73)60(71)58(69)54(49-66)79-65)50-75-56(67)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h40,42,53-55,58-66,69-74H,3-39,41,43-52H2,1-2H3/b42-40+/t53-,54+,55+,58-,59-,60?,61?,62?,63?,64+,65+/m1/s1
• InChIKey: CPKMDYZSTHWNGW-UWSGVYNLSA-N
• XLogP: 12.84
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 55
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1143.68
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The IUPAC name of [(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate (CID 134724712) is [(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate.

What is the SMILES notation for [(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The canonical SMILES for [(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate is CCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)C(O)C2O)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The InChIKey is CPKMDYZSTHWNGW-UWSGVYNLSA-N. The full InChI is InChI=1S/C65H122O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-57(68)78-53(51-76-64-63(74)61(72)59(70)55(80-64)52-77-65-62(73)60(71)58(69)54(49-66)79-65)50-75-56(67)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h40,42,53-55,58-66,69-74H,3-39,41,43-52H2,1-2H3/b42-40+/t53-,54+,55+,58-,59-,60?,61?,62?,63?,64+,65+/m1/s1.

What are the key properties of [(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate?

[(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate has a molecular weight of 1143.68 g/mol, XLogP of 12.84, 55 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-tetracosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134724712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).