[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate

C52H98O10 — CID 134765794

About [(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate

[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate (PubChem CID 134765794) has the molecular formula C52H98O10 and a molecular weight of 883.35 g/mol. Its IUPAC name is [(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
• PubChem CID: 134765794
• Molecular Formula: C52H98O10
• Molecular Weight: 883.35 g/mol
• Exact Mass: 882.72
• IUPAC Name: [(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C52H98O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-38-40-47(54)59-43-45(44-60-52-51(58)50(57)49(56)46(42-53)62-52)61-48(55)41-39-37-35-33-31-29-26-18-16-14-12-10-8-6-4-2/h18,26,45-46,49-53,56-58H,3-17,19-25,27-44H2,1-2H3/b26-18+/t45-,46-,49+,50?,51?,52-/m0/s1
• InChIKey: RZTWVHCXUUDZDR-BXEYKLFHSA-N
• XLogP: 12.29
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.35
LogP ≤ 5	12.29
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 [(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate?

The IUPAC name of [(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate (CID 134765794) is [(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate.

What is the SMILES notation for [(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate?

The canonical SMILES for [(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate is CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate?

The InChIKey is RZTWVHCXUUDZDR-BXEYKLFHSA-N. The full InChI is InChI=1S/C52H98O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-36-38-40-47(54)59-43-45(44-60-52-51(58)50(57)49(56)46(42-53)62-52)61-48(55)41-39-37-35-33-31-29-26-18-16-14-12-10-8-6-4-2/h18,26,45-46,49-53,56-58H,3-17,19-25,27-44H2,1-2H3/b26-18+/t45-,46-,49+,50?,51?,52-/m0/s1.

What are the key properties of [(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate?

[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate has a molecular weight of 883.35 g/mol, XLogP of 12.29, 45 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-octadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate is sourced from PubChem (CID 134765794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).