[(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate

C47H86O10 — CID 134744974

About [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate

[(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate (PubChem CID 134744974) has the molecular formula C47H86O10 and a molecular weight of 811.19 g/mol. Its IUPAC name is [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate
• PubChem CID: 134744974
• Molecular Formula: C47H86O10
• Molecular Weight: 811.19 g/mol
• Exact Mass: 810.62
• IUPAC Name: [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C47H86O10/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,23,25,40-41,44-48,51-53H,3-16,18,20-22,24,26-39H2,1-2H3/b19-17+,25-23+/t40-,41-,44+,45?,46?,47-/m1/s1
• InChIKey: KSMNRARCMXFZFH-HYXLWGFPSA-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 [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate?

The IUPAC name of [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate (CID 134744974) is [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate.

What is the SMILES notation for [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate?

The canonical SMILES for [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate is CCCCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate?

The InChIKey is KSMNRARCMXFZFH-HYXLWGFPSA-N. The full InChI is InChI=1S/C47H86O10/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,23,25,40-41,44-48,51-53H,3-16,18,20-22,24,26-39H2,1-2H3/b19-17+,25-23+/t40-,41-,44+,45?,46?,47-/m1/s1.

What are the key properties of [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate?

[(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-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 [(2S)-1-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate is sourced from PubChem (CID 134744974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).