[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate

C49H76O10 — CID 134776134

About [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate (PubChem CID 134776134) has the molecular formula C49H76O10 and a molecular weight of 825.14 g/mol. Its IUPAC name is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate.

Molecular Properties

• Compound Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate
• PubChem CID: 134776134
• Molecular Formula: C49H76O10
• Molecular Weight: 825.14 g/mol
• Exact Mass: 824.54
• IUPAC Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C49H76O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(51)56-40-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)58-45(52)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h6,8,10-14,16-18,20-21,23-25,27-29,42-43,46-50,53-55H,3-5,7,9,15,19,22,26,30-41H2,1-2H3/b8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,24-23+,28-25+,29-27+/t42?,43-,46+,47?,48?,49-/m0/s1
• InChIKey: WKOGRBXJUQKXJY-HPIYOHARSA-N
• XLogP: 9.33
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.14
LogP ≤ 5	9.33
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-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate?

The IUPAC name of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate (CID 134776134) is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate.

What is the SMILES notation for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate?

The canonical SMILES for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate?

The InChIKey is WKOGRBXJUQKXJY-HPIYOHARSA-N. The full InChI is InChI=1S/C49H76O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(51)56-40-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)58-45(52)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h6,8,10-14,16-18,20-21,23-25,27-29,42-43,46-50,53-55H,3-5,7,9,15,19,22,26,30-41H2,1-2H3/b8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,24-23+,28-25+,29-27+/t42?,43-,46+,47?,48?,49-/m0/s1.

What are the key properties of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate?

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate has a molecular weight of 825.14 g/mol, XLogP of 9.33, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate is sourced from PubChem (CID 134776134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).