[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate

C47H80O10 — CID 134775941

About [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate (PubChem CID 134775941) has the molecular formula C47H80O10 and a molecular weight of 805.15 g/mol. Its IUPAC name is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate
• PubChem CID: 134775941
• Molecular Formula: C47H80O10
• Molecular Weight: 805.15 g/mol
• Exact Mass: 804.58
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC/C=C/C=C/CCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C47H80O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h6,8,10-17,40-41,44-48,51-53H,3-5,7,9,18-39H2,1-2H3/b8-6+,12-10+,13-11+,16-14+,17-15+/t40?,41-,44+,45?,46?,47-/m0/s1
• InChIKey: WIODTMOYDYGPSA-FKBVQAGOSA-N
• XLogP: 9.44
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.15
LogP ≤ 5	9.44
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate?

The IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate (CID 134775941) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate.

What is the SMILES notation for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate?

The canonical SMILES for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC/C=C/C=C/CCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate?

The InChIKey is WIODTMOYDYGPSA-FKBVQAGOSA-N. The full InChI is InChI=1S/C47H80O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h6,8,10-17,40-41,44-48,51-53H,3-5,7,9,18-39H2,1-2H3/b8-6+,12-10+,13-11+,16-14+,17-15+/t40?,41-,44+,45?,46?,47-/m0/s1.

What are the key properties of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate has a molecular weight of 805.15 g/mol, XLogP of 9.44, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (14E,16E)-docosa-14,16-dienoate is sourced from PubChem (CID 134775941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).