[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate

C48H70O10 — CID 134775148

About [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate (PubChem CID 134775148) has the molecular formula C48H70O10 and a molecular weight of 807.08 g/mol. Its IUPAC name is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate.

Molecular Properties

• Compound Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate
• PubChem CID: 134775148
• Molecular Formula: C48H70O10
• Molecular Weight: 807.08 g/mol
• Exact Mass: 806.50
• IUPAC Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C48H70O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(50)55-39-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)57-44(51)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23-25,27-31,41-42,45-49,52-54H,3-4,9,15,19,22,26,32-40H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,25-23+,27-24+,30-28+,31-29+/t41?,42-,45+,46?,47?,48-/m0/s1
• InChIKey: WBDRSCURHNESGN-SIKJYOCYSA-N
• XLogP: 8.49
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.08
LogP ≤ 5	8.49
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate?

The IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate (CID 134775148) is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate.

What is the SMILES notation for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate?

The canonical SMILES for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate?

The InChIKey is WBDRSCURHNESGN-SIKJYOCYSA-N. The full InChI is InChI=1S/C48H70O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(50)55-39-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)57-44(51)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23-25,27-31,41-42,45-49,52-54H,3-4,9,15,19,22,26,32-40H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,25-23+,27-24+,30-28+,31-29+/t41?,42-,45+,46?,47?,48-/m0/s1.

What are the key properties of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate?

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate has a molecular weight of 807.08 g/mol, XLogP of 8.49, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate is sourced from PubChem (CID 134775148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).