[(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate

C52H92O10 — CID 134762559

About [(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate

[(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate (PubChem CID 134762559) has the molecular formula C52H92O10 and a molecular weight of 877.30 g/mol. Its IUPAC name is [(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate
• PubChem CID: 134762559
• Molecular Formula: C52H92O10
• Molecular Weight: 877.30 g/mol
• Exact Mass: 876.67
• IUPAC Name: [(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate
• SMILES: CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H92O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-48(55)61-45(44-60-52-51(58)50(57)49(56)46(42-53)62-52)43-59-47(54)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h8,10,14,16,20,24,28,30,45-46,49-53,56-58H,3-7,9,11-13,15,17-19,21-23,25-27,29,31-44H2,1-2H3/b10-8+,16-14+,24-20+,30-28+/t45-,46-,49+,50?,51?,52-/m1/s1
• InChIKey: QWSFSPCVVNLIFY-WVQUZZRKSA-N
• XLogP: 11.62
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.30
LogP ≤ 5	11.62
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-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate?

The IUPAC name of [(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate (CID 134762559) is [(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate.

What is the SMILES notation for [(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate?

The canonical SMILES for [(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate is CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate?

The InChIKey is QWSFSPCVVNLIFY-WVQUZZRKSA-N. The full InChI is InChI=1S/C52H92O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-48(55)61-45(44-60-52-51(58)50(57)49(56)46(42-53)62-52)43-59-47(54)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h8,10,14,16,20,24,28,30,45-46,49-53,56-58H,3-7,9,11-13,15,17-19,21-23,25-27,29,31-44H2,1-2H3/b10-8+,16-14+,24-20+,30-28+/t45-,46-,49+,50?,51?,52-/m1/s1.

What are the key properties of [(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate?

[(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate has a molecular weight of 877.30 g/mol, XLogP of 11.62, 42 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate is sourced from PubChem (CID 134762559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).