[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

C51H84O10 — CID 134737651

About [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (PubChem CID 134737651) has the molecular formula C51H84O10 and a molecular weight of 857.22 g/mol. Its IUPAC name is [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 134737651
• Molecular Formula: C51H84O10
• Molecular Weight: 857.22 g/mol
• Exact Mass: 856.61
• IUPAC Name: [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C51H84O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(53)58-42-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)60-47(54)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,26-29,44-45,48-52,55-57H,3-10,15-16,21,23,25,30-43H2,1-2H3/b13-11+,14-12+,19-17+,20-18+,24-22+,28-26+,29-27+/t44-,45-,48+,49?,50?,51-/m0/s1
• InChIKey: IEEZHPVSOFFQRC-IWFPGJSWSA-N
• XLogP: 10.55
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.22
LogP ≤ 5	10.55
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (CID 134737651) is [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The InChIKey is IEEZHPVSOFFQRC-IWFPGJSWSA-N. The full InChI is InChI=1S/C51H84O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(53)58-42-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)60-47(54)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,26-29,44-45,48-52,55-57H,3-10,15-16,21,23,25,30-43H2,1-2H3/b13-11+,14-12+,19-17+,20-18+,24-22+,28-26+,29-27+/t44-,45-,48+,49?,50?,51-/m0/s1.

What are the key properties of [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate has a molecular weight of 857.22 g/mol, XLogP of 10.55, 38 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 134737651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).