[(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate

C57H102O15 — CID 134755658

About [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate

[(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate (PubChem CID 134755658) has the molecular formula C57H102O15 and a molecular weight of 1027.43 g/mol. Its IUPAC name is [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate
• PubChem CID: 134755658
• Molecular Formula: C57H102O15
• Molecular Weight: 1027.43 g/mol
• Exact Mass: 1026.72
• IUPAC Name: [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)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
• InChI: InChI=1S/C57H102O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-48(59)67-42-45(70-49(60)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2)43-68-56-55(66)53(64)51(62)47(72-56)44-69-57-54(65)52(63)50(61)46(41-58)71-57/h12,14,18,25,30,32,45-47,50-58,61-66H,3-11,13,15-17,19-24,26-29,31,33-44H2,1-2H3/b14-12+,25-18+,32-30+/t45-,46+,47+,50-,51-,52?,53?,54?,55?,56+,57+/m0/s1
• InChIKey: OMKDWLDAGPNFKY-UGRWMJCGSA-N
• XLogP: 9.27
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1027.43
LogP ≤ 5	9.27
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)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate?

The IUPAC name of [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate (CID 134755658) is [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate.

What is the SMILES notation for [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate?

The canonical SMILES for [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)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.

What is the InChIKey of [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate?

The InChIKey is OMKDWLDAGPNFKY-UGRWMJCGSA-N. The full InChI is InChI=1S/C57H102O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-48(59)67-42-45(70-49(60)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2)43-68-56-55(66)53(64)51(62)47(72-56)44-69-57-54(65)52(63)50(61)46(41-58)71-57/h12,14,18,25,30,32,45-47,50-58,61-66H,3-11,13,15-17,19-24,26-29,31,33-44H2,1-2H3/b14-12+,25-18+,32-30+/t45-,46+,47+,50-,51-,52?,53?,54?,55?,56+,57+/m0/s1.

What are the key properties of [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate?

[(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate has a molecular weight of 1027.43 g/mol, XLogP of 9.27, 45 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]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]oxypropyl] tetracosanoate is sourced from PubChem (CID 134755658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).