[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

C47H76O10 — CID 134759418

About [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 134759418) has the molecular formula C47H76O10 and a molecular weight of 801.12 g/mol. Its IUPAC name is [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 134759418
• Molecular Formula: C47H76O10
• Molecular Weight: 801.12 g/mol
• Exact Mass: 800.54
• IUPAC Name: [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C47H76O10/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/h5,7,11,13,17,19,22,24,28-31,33,35,40-41,44-48,51-53H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,32,34,36-39H2,1-2H3/b7-5+,13-11+,19-17+,24-22+,30-28+,31-29+,35-33+/t40-,41-,44+,45?,46?,47-/m1/s1
• InChIKey: PUQXZZQPOJVOEF-DQULUEKDSA-N
• XLogP: 8.99
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.12
LogP ≤ 5	8.99
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (CID 134759418) is [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is PUQXZZQPOJVOEF-DQULUEKDSA-N. The full InChI is InChI=1S/C47H76O10/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/h5,7,11,13,17,19,22,24,28-31,33,35,40-41,44-48,51-53H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,32,34,36-39H2,1-2H3/b7-5+,13-11+,19-17+,24-22+,30-28+,31-29+,35-33+/t40-,41-,44+,45?,46?,47-/m1/s1.

What are the key properties of [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 801.12 g/mol, XLogP of 8.99, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 134759418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).