[(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] (E)-docos-13-enoate

C51H88O10 — CID 134722898

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] (E)-docos-13-enoate

[(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] (E)-docos-13-enoate (PubChem CID 134722898) has the molecular formula C51H88O10 and a molecular weight of 861.25 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] (E)-docos-13-enoate.

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] (E)-docos-13-enoate
• PubChem CID: 134722898
• Molecular Formula: C51H88O10
• Molecular Weight: 861.25 g/mol
• Exact Mass: 860.64
• 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] (E)-docos-13-enoate
• 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)CCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C51H88O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(54)60-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)42-58-46(53)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h8,10,14,16-17,19-20,23,27,29,44-45,48-52,55-57H,3-7,9,11-13,15,18,21-22,24-26,28,30-43H2,1-2H3/b10-8+,16-14+,19-17+,23-20+,29-27+/t44-,45-,48+,49?,50?,51-/m1/s1
• InChIKey: BYPSVLIFDZKDQZ-OHWAMPMGSA-N
• XLogP: 11.00
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.25
LogP ≤ 5	11.00
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] (E)-docos-13-enoate?

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] (E)-docos-13-enoate (CID 134722898) 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] (E)-docos-13-enoate.

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] (E)-docos-13-enoate?

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] (E)-docos-13-enoate 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)CCCCCCCCCCC/C=C/CCCCCCCC.

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] (E)-docos-13-enoate?

The InChIKey is BYPSVLIFDZKDQZ-OHWAMPMGSA-N. The full InChI is InChI=1S/C51H88O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(54)60-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)42-58-46(53)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h8,10,14,16-17,19-20,23,27,29,44-45,48-52,55-57H,3-7,9,11-13,15,18,21-22,24-26,28,30-43H2,1-2H3/b10-8+,16-14+,19-17+,23-20+,29-27+/t44-,45-,48+,49?,50?,51-/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] (E)-docos-13-enoate?

[(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] (E)-docos-13-enoate has a molecular weight of 861.25 g/mol, XLogP of 11.00, 40 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] (E)-docos-13-enoate is sourced from PubChem (CID 134722898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).