[(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] (E)-hexadec-7-enoate

C42H76O15 — CID 134726440

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] (E)-hexadec-7-enoate

[(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] (E)-hexadec-7-enoate (PubChem CID 134726440) has the molecular formula C42H76O15 and a molecular weight of 821.05 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] (E)-hexadec-7-enoate.

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] (E)-hexadec-7-enoate
• PubChem CID: 134726440
• Molecular Formula: C42H76O15
• Molecular Weight: 821.05 g/mol
• Exact Mass: 820.52
• 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] (E)-hexadec-7-enoate
• SMILES: CCCCCCCC/C=C/CCCCCC(=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/C42H76O15/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-34(45)55-30(27-52-33(44)24-22-20-18-12-10-8-6-4-2)28-53-41-40(51)38(49)36(47)32(57-41)29-54-42-39(50)37(48)35(46)31(26-43)56-42/h15-16,30-32,35-43,46-51H,3-14,17-29H2,1-2H3/b16-15+/t30-,31-,32-,35+,36+,37?,38?,39?,40?,41-,42-/m1/s1
• InChIKey: DEZJLKFSAUSSMY-NINCEXDYSA-N
• XLogP: 3.87
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.05
LogP ≤ 5	3.87
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] (E)-hexadec-7-enoate?

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] (E)-hexadec-7-enoate (CID 134726440) 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] (E)-hexadec-7-enoate.

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] (E)-hexadec-7-enoate?

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] (E)-hexadec-7-enoate is CCCCCCCC/C=C/CCCCCC(=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] (E)-hexadec-7-enoate?

The InChIKey is DEZJLKFSAUSSMY-NINCEXDYSA-N. The full InChI is InChI=1S/C42H76O15/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-34(45)55-30(27-52-33(44)24-22-20-18-12-10-8-6-4-2)28-53-41-40(51)38(49)36(47)32(57-41)29-54-42-39(50)37(48)35(46)31(26-43)56-42/h15-16,30-32,35-43,46-51H,3-14,17-29H2,1-2H3/b16-15+/t30-,31-,32-,35+,36+,37?,38?,39?,40?,41-,42-/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] (E)-hexadec-7-enoate?

[(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] (E)-hexadec-7-enoate has a molecular weight of 821.05 g/mol, XLogP of 3.87, 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] (E)-hexadec-7-enoate is sourced from PubChem (CID 134726440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).