[(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate

C51H94O10 — CID 134766414

About [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate

[(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate (PubChem CID 134766414) has the molecular formula C51H94O10 and a molecular weight of 867.30 g/mol. Its IUPAC name is [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate
• PubChem CID: 134766414
• Molecular Formula: C51H94O10
• Molecular Weight: 867.30 g/mol
• Exact Mass: 866.68
• IUPAC Name: [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H94O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(54)60-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)42-58-46(53)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h14,16,18,25,44-45,48-52,55-57H,3-13,15,17,19-24,26-43H2,1-2H3/b16-14+,25-18+/t44-,45-,48+,49?,50?,51-/m1/s1
• InChIKey: SFNZMNPPPQHWJF-PMIUOSEQSA-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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate (CID 134766414) is [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate?

The canonical SMILES for [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate?

The InChIKey is SFNZMNPPPQHWJF-PMIUOSEQSA-N. The full InChI is InChI=1S/C51H94O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(54)60-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)42-58-46(53)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h14,16,18,25,44-45,48-52,55-57H,3-13,15,17,19-24,26-43H2,1-2H3/b16-14+,25-18+/t44-,45-,48+,49?,50?,51-/m1/s1.

What are the key properties of [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate?

[(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate 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-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 134766414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).