[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate

C40H74O10 — CID 134767612

About [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate

[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate (PubChem CID 134767612) has the molecular formula C40H74O10 and a molecular weight of 715.02 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)-octadec-9-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)-octadec-9-enoate
• PubChem CID: 134767612
• Molecular Formula: C40H74O10
• Molecular Weight: 715.02 g/mol
• Exact Mass: 714.53
• IUPAC Name: [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C40H74O10/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(43)49-33(32-48-40-39(46)38(45)37(44)34(30-41)50-40)31-47-35(42)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,33-34,37-41,44-46H,3-15,18-32H2,1-2H3/b17-16+/t33-,34-,37+,38?,39?,40-/m1/s1
• InChIKey: SQGXGWVHNHCUJK-NZAJFGEASA-N
• XLogP: 7.61
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.02
LogP ≤ 5	7.61
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)-octadec-9-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)-octadec-9-enoate (CID 134767612) is [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-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)-octadec-9-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)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=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)-octadec-9-enoate?

The InChIKey is SQGXGWVHNHCUJK-NZAJFGEASA-N. The full InChI is InChI=1S/C40H74O10/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(43)49-33(32-48-40-39(46)38(45)37(44)34(30-41)50-40)31-47-35(42)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,33-34,37-41,44-46H,3-15,18-32H2,1-2H3/b17-16+/t33-,34-,37+,38?,39?,40-/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)-octadec-9-enoate?

[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-9-enoate has a molecular weight of 715.02 g/mol, XLogP of 7.61, 33 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)-octadec-9-enoate is sourced from PubChem (CID 134767612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).