[(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate

C51H94O10 — CID 134754570

About [(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate

[(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate (PubChem CID 134754570) has the molecular formula C51H94O10 and a molecular weight of 867.30 g/mol. Its IUPAC name is [(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate
• PubChem CID: 134754570
• Molecular Formula: C51H94O10
• Molecular Weight: 867.30 g/mol
• Exact Mass: 866.68
• IUPAC Name: [(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C51H94O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(54)60-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)42-58-46(53)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,44-45,48-52,55-57H,3-16,21-43H2,1-2H3/b19-17+,20-18+/t44-,45-,48+,49?,50?,51-/m1/s1
• InChIKey: OCKCXTFQPSZWAL-LHYMSAHDSA-N
• XLogP: 11.67
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.30
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate?

The IUPAC name of [(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate (CID 134754570) is [(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate.

What is the SMILES notation for [(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate?

The canonical SMILES for [(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate?

The InChIKey is OCKCXTFQPSZWAL-LHYMSAHDSA-N. The full InChI is InChI=1S/C51H94O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(54)60-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)42-58-46(53)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,44-45,48-52,55-57H,3-16,21-43H2,1-2H3/b19-17+,20-18+/t44-,45-,48+,49?,50?,51-/m1/s1.

What are the key properties of [(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate?

[(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate has a molecular weight of 867.30 g/mol, XLogP of 11.67, 43 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate is sourced from PubChem (CID 134754570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).