[(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

C47H84O10 — CID 134783061

About [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

[(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134783061) has the molecular formula C47H84O10 and a molecular weight of 809.18 g/mol. Its IUPAC name is [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134783061
• Molecular Formula: C47H84O10
• Molecular Weight: 809.18 g/mol
• Exact Mass: 808.61
• IUPAC Name: [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C47H84O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,40-41,44-48,51-53H,3-10,12,15,19-39H2,1-2H3/b13-11+,16-14+,18-17+/t40-,41-,44+,45?,46?,47-/m1/s1
• InChIKey: YYAGTEGTAAWUNT-JVSKLRKTSA-N
• XLogP: 9.89
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.18
LogP ≤ 5	9.89
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)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The IUPAC name of [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (CID 134783061) is [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

What is the SMILES notation for [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The canonical SMILES for [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The InChIKey is YYAGTEGTAAWUNT-JVSKLRKTSA-N. The full InChI is InChI=1S/C47H84O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,40-41,44-48,51-53H,3-10,12,15,19-39H2,1-2H3/b13-11+,16-14+,18-17+/t40-,41-,44+,45?,46?,47-/m1/s1.

What are the key properties of [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

[(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 809.18 g/mol, XLogP of 9.89, 38 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134783061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).