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

C48H90O10 — CID 134728789

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

[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate (PubChem CID 134728789) has the molecular formula C48H90O10 and a molecular weight of 827.24 g/mol. Its IUPAC name is [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate
• PubChem CID: 134728789
• Molecular Formula: C48H90O10
• Molecular Weight: 827.24 g/mol
• Exact Mass: 826.65
• IUPAC Name: [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate
• SMILES: CCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C48H90O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-44(51)57-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)39-55-43(50)36-34-32-30-28-14-12-10-8-6-4-2/h29,31,41-42,45-49,52-54H,3-28,30,32-40H2,1-2H3/b31-29+/t41-,42-,45+,46?,47?,48-/m1/s1
• InChIKey: FBCWBMCWWNSYFU-AAGRTSAOSA-N
• XLogP: 10.73
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.24
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate (CID 134728789) is [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate.

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

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

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

The InChIKey is FBCWBMCWWNSYFU-AAGRTSAOSA-N. The full InChI is InChI=1S/C48H90O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-44(51)57-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)39-55-43(50)36-34-32-30-28-14-12-10-8-6-4-2/h29,31,41-42,45-49,52-54H,3-28,30,32-40H2,1-2H3/b31-29+/t41-,42-,45+,46?,47?,48-/m1/s1.

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

[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate has a molecular weight of 827.24 g/mol, XLogP of 10.73, 41 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134728789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).