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

C48H88O10 — CID 134767810

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

[(2S)-1-heptadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134767810) has the molecular formula C48H88O10 and a molecular weight of 825.22 g/mol. Its IUPAC name is [(2S)-1-heptadecanoyloxy-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-heptadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134767810
• Molecular Formula: C48H88O10
• Molecular Weight: 825.22 g/mol
• Exact Mass: 824.64
• IUPAC Name: [(2S)-1-heptadecanoyloxy-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)CCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C48H88O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(51)57-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)39-55-43(50)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,41-42,45-49,52-54H,3-10,12,14-16,18,20-40H2,1-2H3/b13-11+,19-17+/t41-,42-,45+,46?,47?,48-/m1/s1
• InChIKey: SRZNQRMGISQSKE-HKJIRJSISA-N
• XLogP: 10.50
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.22
LogP ≤ 5	10.50
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-heptadecanoyloxy-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-heptadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (CID 134767810) is [(2S)-1-heptadecanoyloxy-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-heptadecanoyloxy-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-heptadecanoyloxy-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)CCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-heptadecanoyloxy-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 SRZNQRMGISQSKE-HKJIRJSISA-N. The full InChI is InChI=1S/C48H88O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(51)57-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)39-55-43(50)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,41-42,45-49,52-54H,3-10,12,14-16,18,20-40H2,1-2H3/b13-11+,19-17+/t41-,42-,45+,46?,47?,48-/m1/s1.

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

[(2S)-1-heptadecanoyloxy-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 825.22 g/mol, XLogP of 10.50, 40 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-heptadecanoyloxy-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 134767810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).