[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (17E,20E,23E)-hexacosa-17,20,23-trienoate

C51H86O10 — CID 134762336

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] (17E,20E,23E)-hexacosa-17,20,23-trienoate

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (17E,20E,23E)-hexacosa-17,20,23-trienoate (PubChem CID 134762336) has the molecular formula C51H86O10 and a molecular weight of 859.24 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] (17E,20E,23E)-hexacosa-17,20,23-trienoate.

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] (17E,20E,23E)-hexacosa-17,20,23-trienoate
• PubChem CID: 134762336
• Molecular Formula: C51H86O10
• Molecular Weight: 859.24 g/mol
• Exact Mass: 858.62
• 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] (17E,20E,23E)-hexacosa-17,20,23-trienoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC/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/C51H86O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(53)58-42-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)60-47(54)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,44-45,48-52,55-57H,3-4,9,15,19-43H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+/t44?,45-,48+,49?,50?,51-/m0/s1
• InChIKey: QUUVFFJAUZJFOY-INYIKBLVSA-N
• XLogP: 10.78
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.24
LogP ≤ 5	10.78
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-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (17E,20E,23E)-hexacosa-17,20,23-trienoate?

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] (17E,20E,23E)-hexacosa-17,20,23-trienoate (CID 134762336) 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] (17E,20E,23E)-hexacosa-17,20,23-trienoate.

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] (17E,20E,23E)-hexacosa-17,20,23-trienoate?

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] (17E,20E,23E)-hexacosa-17,20,23-trienoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC/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-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (17E,20E,23E)-hexacosa-17,20,23-trienoate?

The InChIKey is QUUVFFJAUZJFOY-INYIKBLVSA-N. The full InChI is InChI=1S/C51H86O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(53)58-42-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)60-47(54)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,44-45,48-52,55-57H,3-4,9,15,19-43H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+/t44?,45-,48+,49?,50?,51-/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] (17E,20E,23E)-hexacosa-17,20,23-trienoate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (17E,20E,23E)-hexacosa-17,20,23-trienoate has a molecular weight of 859.24 g/mol, XLogP of 10.78, 39 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] (17E,20E,23E)-hexacosa-17,20,23-trienoate is sourced from PubChem (CID 134762336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).