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

C40H72O10 — CID 134754019

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

[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate (PubChem CID 134754019) has the molecular formula C40H72O10 and a molecular weight of 713.01 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] (2E,4E)-octadeca-2,4-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate
• PubChem CID: 134754019
• Molecular Formula: C40H72O10
• Molecular Weight: 713.01 g/mol
• Exact Mass: 712.51
• IUPAC Name: [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate
• SMILES: CCCCCCCCCCCCC/C=C/C=C/C(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C40H72O10/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/h23,25,27,29,33-34,37-41,44-46H,3-22,24,26,28,30-32H2,1-2H3/b25-23+,29-27+/t33-,34-,37+,38?,39?,40-/m1/s1
• InChIKey: NXFKJKWIEXWGQC-OWACPVHQSA-N
• XLogP: 7.38
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.01
LogP ≤ 5	7.38
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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] (2E,4E)-octadeca-2,4-dienoate?

The IUPAC name of [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate (CID 134754019) is [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate.

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] (2E,4E)-octadeca-2,4-dienoate?

The canonical SMILES for [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate is CCCCCCCCCCCCC/C=C/C=C/C(=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] (2E,4E)-octadeca-2,4-dienoate?

The InChIKey is NXFKJKWIEXWGQC-OWACPVHQSA-N. The full InChI is InChI=1S/C40H72O10/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/h23,25,27,29,33-34,37-41,44-46H,3-22,24,26,28,30-32H2,1-2H3/b25-23+,29-27+/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] (2E,4E)-octadeca-2,4-dienoate?

[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate has a molecular weight of 713.01 g/mol, XLogP of 7.38, 32 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] (2E,4E)-octadeca-2,4-dienoate is sourced from PubChem (CID 134754019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).