[(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate

C67H124O15 — CID 134767447

About [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate

[(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate (PubChem CID 134767447) has the molecular formula C67H124O15 and a molecular weight of 1169.71 g/mol. Its IUPAC name is [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate
• PubChem CID: 134767447
• Molecular Formula: C67H124O15
• Molecular Weight: 1169.71 g/mol
• Exact Mass: 1168.89
• IUPAC Name: [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=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)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H124O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-58(69)77-52-55(53-78-66-65(76)63(74)61(72)57(82-66)54-79-67-64(75)62(73)60(71)56(51-68)81-67)80-59(70)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,55-57,60-68,71-76H,3-32,34,36-40,42,44-54H2,1-2H3/b35-33+,43-41+/t55-,56+,57+,60-,61-,62?,63?,64?,65?,66+,67+/m0/s1
• InChIKey: SOVBKVRYXDYSQC-AXHSYMICSA-N
• XLogP: 13.40
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 56
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1169.71
LogP ≤ 5	13.40
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-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate?

The IUPAC name of [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate (CID 134767447) is [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate.

What is the SMILES notation for [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate?

The canonical SMILES for [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=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)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate?

The InChIKey is SOVBKVRYXDYSQC-AXHSYMICSA-N. The full InChI is InChI=1S/C67H124O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-58(69)77-52-55(53-78-66-65(76)63(74)61(72)57(82-66)54-79-67-64(75)62(73)60(71)56(51-68)81-67)80-59(70)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,55-57,60-68,71-76H,3-32,34,36-40,42,44-54H2,1-2H3/b35-33+,43-41+/t55-,56+,57+,60-,61-,62?,63?,64?,65?,66+,67+/m0/s1.

What are the key properties of [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate?

[(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate has a molecular weight of 1169.71 g/mol, XLogP of 13.40, 56 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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] hexacosanoate is sourced from PubChem (CID 134767447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).