[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate

C59H104O15 — CID 134751638

About [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate

[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate (PubChem CID 134751638) has the molecular formula C59H104O15 and a molecular weight of 1053.47 g/mol. Its IUPAC name is [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate
• PubChem CID: 134751638
• Molecular Formula: C59H104O15
• Molecular Weight: 1053.47 g/mol
• Exact Mass: 1052.74
• IUPAC Name: [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)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/C59H104O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-50(61)69-44-47(72-51(62)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2)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/h17-20,28,30,34,36,47-49,52-60,63-68H,3-16,21-27,29,31-33,35,37-46H2,1-2H3/b19-17+,20-18+,30-28+,36-34+/t47-,48+,49+,52-,53-,54?,55?,56?,57?,58+,59+/m0/s1
• InChIKey: NBKDNAOMQCBRIT-UKVIBCFDSA-N
• XLogP: 9.83
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 46
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.47
LogP ≤ 5	9.83
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-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate?

The IUPAC name of [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate (CID 134751638) is [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate?

The canonical SMILES for [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)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-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate?

The InChIKey is NBKDNAOMQCBRIT-UKVIBCFDSA-N. The full InChI is InChI=1S/C59H104O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-50(61)69-44-47(72-51(62)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2)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/h17-20,28,30,34,36,47-49,52-60,63-68H,3-16,21-27,29,31-33,35,37-46H2,1-2H3/b19-17+,20-18+,30-28+,36-34+/t47-,48+,49+,52-,53-,54?,55?,56?,57?,58+,59+/m0/s1.

What are the key properties of [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate?

[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate has a molecular weight of 1053.47 g/mol, XLogP of 9.83, 46 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] (E)-tetracos-15-enoate is sourced from PubChem (CID 134751638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).