[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate

C42H66O10 — CID 134718070

About [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate (PubChem CID 134718070) has the molecular formula C42H66O10 and a molecular weight of 730.98 g/mol. Its IUPAC name is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate.

Molecular Properties

• Compound Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate
• PubChem CID: 134718070
• Molecular Formula: C42H66O10
• Molecular Weight: 730.98 g/mol
• Exact Mass: 730.47
• IUPAC Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCC/C=C/C/C=C/C/C=C/CC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C42H66O10/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(44)49-33-35(34-50-42-41(48)40(47)39(46)36(32-43)52-42)51-38(45)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,10-14,16-19,21,35-36,39-43,46-48H,3-4,9,15,20,22-34H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,19-17+,21-18+/t35?,36-,39+,40?,41?,42-/m0/s1
• InChIKey: AGLBMYLNTGLSFD-TYBYPCOSSA-N
• XLogP: 7.04
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.98
LogP ≤ 5	7.04
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 [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate?

The IUPAC name of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate (CID 134718070) is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate.

What is the SMILES notation for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate?

The canonical SMILES for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCC/C=C/C/C=C/C/C=C/CC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate?

The InChIKey is AGLBMYLNTGLSFD-TYBYPCOSSA-N. The full InChI is InChI=1S/C42H66O10/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(44)49-33-35(34-50-42-41(48)40(47)39(46)36(32-43)52-42)51-38(45)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,10-14,16-19,21,35-36,39-43,46-48H,3-4,9,15,20,22-34H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,19-17+,21-18+/t35?,36-,39+,40?,41?,42-/m0/s1.

What are the key properties of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate?

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate has a molecular weight of 730.98 g/mol, XLogP of 7.04, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate is sourced from PubChem (CID 134718070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).