[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate

C44H76O15 — CID 134760439

About [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate

[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate (PubChem CID 134760439) has the molecular formula C44H76O15 and a molecular weight of 845.08 g/mol. Its IUPAC name is [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate
• PubChem CID: 134760439
• Molecular Formula: C44H76O15
• Molecular Weight: 845.08 g/mol
• Exact Mass: 844.52
• IUPAC Name: [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)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/C44H76O15/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-36(47)57-32(29-54-35(46)26-24-22-20-12-10-8-6-4-2)30-55-43-42(53)40(51)38(49)34(59-43)31-56-44-41(52)39(50)37(48)33(28-45)58-44/h11,13,15-16,18-19,32-34,37-45,48-53H,3-10,12,14,17,20-31H2,1-2H3/b13-11+,16-15+,19-18+/t32-,33-,34-,37+,38+,39?,40?,41?,42?,43-,44-/m1/s1
• InChIKey: QEESJQQRXHHJNJ-HDIIEULISA-N
• XLogP: 4.20
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.08
LogP ≤ 5	4.20
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-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate (CID 134760439) is [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)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-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The InChIKey is QEESJQQRXHHJNJ-HDIIEULISA-N. The full InChI is InChI=1S/C44H76O15/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-36(47)57-32(29-54-35(46)26-24-22-20-12-10-8-6-4-2)30-55-43-42(53)40(51)38(49)34(59-43)31-56-44-41(52)39(50)37(48)33(28-45)58-44/h11,13,15-16,18-19,32-34,37-45,48-53H,3-10,12,14,17,20-31H2,1-2H3/b13-11+,16-15+,19-18+/t32-,33-,34-,37+,38+,39?,40?,41?,42?,43-,44-/m1/s1.

What are the key properties of [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate has a molecular weight of 845.08 g/mol, XLogP of 4.20, 32 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 134760439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).