[(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

C59H106O15 — CID 134735042

About [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

[(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134735042) has the molecular formula C59H106O15 and a molecular weight of 1055.48 g/mol. Its IUPAC name is [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• PubChem CID: 134735042
• Molecular Formula: C59H106O15
• Molecular Weight: 1055.48 g/mol
• Exact Mass: 1054.75
• IUPAC Name: [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• SMILES: CCCCCCCCCC/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)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H106O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-51(62)72-47(44-69-50(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)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/h26,28-29,31,34,36,47-49,52-60,63-68H,3-25,27,30,32-33,35,37-46H2,1-2H3/b28-26+,31-29+,36-34+/t47-,48+,49+,52-,53-,54?,55?,56?,57?,58+,59+/m1/s1
• InChIKey: HGJLLORIJAGMDQ-KAGZQWQMSA-N
• XLogP: 10.05
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 47
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1055.48
LogP ≤ 5	10.05
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 [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The IUPAC name of [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (CID 134735042) is [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

What is the SMILES notation for [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The canonical SMILES for [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is CCCCCCCCCC/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)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The InChIKey is HGJLLORIJAGMDQ-KAGZQWQMSA-N. The full InChI is InChI=1S/C59H106O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-51(62)72-47(44-69-50(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)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/h26,28-29,31,34,36,47-49,52-60,63-68H,3-25,27,30,32-33,35,37-46H2,1-2H3/b28-26+,31-29+,36-34+/t47-,48+,49+,52-,53-,54?,55?,56?,57?,58+,59+/m1/s1.

What are the key properties of [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

[(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 1055.48 g/mol, XLogP of 10.05, 47 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134735042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).