[(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate

C59H102O15 — CID 134736161

About [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate

[(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate (PubChem CID 134736161) has the molecular formula C59H102O15 and a molecular weight of 1051.45 g/mol. Its IUPAC name is [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate
• PubChem CID: 134736161
• Molecular Formula: C59H102O15
• Molecular Weight: 1051.45 g/mol
• Exact Mass: 1050.72
• IUPAC Name: [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate
• 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]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C59H102O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-50(61)69-44-47(72-51(62)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-70-58-57(68)55(66)53(64)49(74-58)46-71-59-56(67)54(65)52(63)48(43-60)73-59/h11,13,17-20,23,25,29,31,47-49,52-60,63-68H,3-10,12,14-16,21-22,24,26-28,30,32-46H2,1-2H3/b13-11+,19-17+,20-18+,25-23+,31-29+/t47-,48+,49+,52-,53-,54?,55?,56?,57?,58+,59+/m0/s1
• InChIKey: HQDNIYAUYJMSKE-WCYRHQJZSA-N
• XLogP: 9.61
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1051.45
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate?

The IUPAC name of [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate (CID 134736161) is [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate.

What is the SMILES notation for [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate?

The canonical SMILES for [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate 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]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate?

The InChIKey is HQDNIYAUYJMSKE-WCYRHQJZSA-N. The full InChI is InChI=1S/C59H102O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-50(61)69-44-47(72-51(62)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-70-58-57(68)55(66)53(64)49(74-58)46-71-59-56(67)54(65)52(63)48(43-60)73-59/h11,13,17-20,23,25,29,31,47-49,52-60,63-68H,3-10,12,14-16,21-22,24,26-28,30,32-46H2,1-2H3/b13-11+,19-17+,20-18+,25-23+,31-29+/t47-,48+,49+,52-,53-,54?,55?,56?,57?,58+,59+/m0/s1.

What are the key properties of [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate?

[(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate has a molecular weight of 1051.45 g/mol, XLogP of 9.61, 45 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate is sourced from PubChem (CID 134736161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).