[(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate

C61H112O15 — CID 134771640

About [(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate

[(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134771640) has the molecular formula C61H112O15 and a molecular weight of 1085.55 g/mol. Its IUPAC name is [(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate
• PubChem CID: 134771640
• Molecular Formula: C61H112O15
• Molecular Weight: 1085.55 g/mol
• Exact Mass: 1084.80
• IUPAC Name: [(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)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/C61H112O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-53(64)74-49(46-71-52(63)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2)47-72-60-59(70)57(68)55(66)51(76-60)48-73-61-58(69)56(67)54(65)50(45-62)75-61/h28,30,36,38,49-51,54-62,65-70H,3-27,29,31-35,37,39-48H2,1-2H3/b30-28+,38-36+/t49-,50+,51+,54-,55-,56?,57?,58?,59?,60+,61+/m1/s1
• InChIKey: UTTYUBKXCMPWJF-PDKYXWJTSA-N
• XLogP: 11.06
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 50
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1085.55
LogP ≤ 5	11.06
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-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate?

The IUPAC name of [(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate (CID 134771640) is [(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate.

What is the SMILES notation for [(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate?

The canonical SMILES for [(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)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-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate?

The InChIKey is UTTYUBKXCMPWJF-PDKYXWJTSA-N. The full InChI is InChI=1S/C61H112O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-53(64)74-49(46-71-52(63)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2)47-72-60-59(70)57(68)55(66)51(76-60)48-73-61-58(69)56(67)54(65)50(45-62)75-61/h28,30,36,38,49-51,54-62,65-70H,3-27,29,31-35,37,39-48H2,1-2H3/b30-28+,38-36+/t49-,50+,51+,54-,55-,56?,57?,58?,59?,60+,61+/m1/s1.

What are the key properties of [(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate?

[(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 1085.55 g/mol, XLogP of 11.06, 50 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134771640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).