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

C47H86O10 — CID 134759106

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

[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-13-enoate (PubChem CID 134759106) has the molecular formula C47H86O10 and a molecular weight of 811.19 g/mol. Its IUPAC name is [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-13-enoate
• PubChem CID: 134759106
• Molecular Formula: C47H86O10
• Molecular Weight: 811.19 g/mol
• Exact Mass: 810.62
• IUPAC Name: [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-13-enoate
• SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCC/C=C/CCCCCC
• InChI: InChI=1S/C47H86O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h13-16,40-41,44-48,51-53H,3-12,17-39H2,1-2H3/b15-13+,16-14+/t40-,41-,44+,45?,46?,47-/m0/s1
• InChIKey: PRQNIRJZCQNIRQ-QAAZSOEJSA-N
• XLogP: 10.11
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.19
LogP ≤ 5	10.11
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-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-13-enoate?

The IUPAC name of [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-13-enoate (CID 134759106) is [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-13-enoate.

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

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

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

The InChIKey is PRQNIRJZCQNIRQ-QAAZSOEJSA-N. The full InChI is InChI=1S/C47H86O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h13-16,40-41,44-48,51-53H,3-12,17-39H2,1-2H3/b15-13+,16-14+/t40-,41-,44+,45?,46?,47-/m0/s1.

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

[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-13-enoate has a molecular weight of 811.19 g/mol, XLogP of 10.11, 39 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-13-enoate is sourced from PubChem (CID 134759106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).