[1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate

C40H68O10 — CID 134733902

About [1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate

[1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate (PubChem CID 134733902) has the molecular formula C40H68O10 and a molecular weight of 708.97 g/mol. Its IUPAC name is [1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate.

Molecular Properties

• Compound Name: [1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate
• PubChem CID: 134733902
• Molecular Formula: C40H68O10
• Molecular Weight: 708.97 g/mol
• Exact Mass: 708.48
• IUPAC Name: [1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C40H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)49-33(32-48-40-39(46)38(45)37(44)34(30-41)50-40)31-47-35(42)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,9,11-15,33-34,37-41,44-46H,3-4,6,8,10,16-32H2,1-2H3/b7-5+,11-9+,14-12+,15-13+/t33?,34-,37+,38?,39?,40-/m0/s1
• InChIKey: GWDDALRTGPZEPM-QIUNUWIFSA-N
• XLogP: 6.93
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.97
LogP ≤ 5	6.93
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

The IUPAC name of [1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate (CID 134733902) is [1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate.

What is the SMILES notation for [1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

The canonical SMILES for [1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

The InChIKey is GWDDALRTGPZEPM-QIUNUWIFSA-N. The full InChI is InChI=1S/C40H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)49-33(32-48-40-39(46)38(45)37(44)34(30-41)50-40)31-47-35(42)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,9,11-15,33-34,37-41,44-46H,3-4,6,8,10,16-32H2,1-2H3/b7-5+,11-9+,14-12+,15-13+/t33?,34-,37+,38?,39?,40-/m0/s1.

What are the key properties of [1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

[1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate has a molecular weight of 708.97 g/mol, XLogP of 6.93, 30 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate is sourced from PubChem (CID 134733902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).