[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate

C49H78O10 — CID 134720314

About [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate (PubChem CID 134720314) has the molecular formula C49H78O10 and a molecular weight of 827.15 g/mol. Its IUPAC name is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate.

Molecular Properties

• Compound Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate
• PubChem CID: 134720314
• Molecular Formula: C49H78O10
• Molecular Weight: 827.15 g/mol
• Exact Mass: 826.56
• IUPAC Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OCC(CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C49H78O10/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/h5,7,11,13,17-18,20-21,23-25,27-29,32,34,42-43,46-50,53-55H,3-4,6,8-10,12,14-16,19,22,26,30-31,33,35-41H2,1-2H3/b7-5+,13-11+,18-17+,21-20+,24-23+,28-25+,29-27+,34-32+/t42?,43-,46+,47?,48?,49-/m0/s1
• InChIKey: BBPSBGCUJWCRIY-VGWNMHQYSA-N
• XLogP: 9.55
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.15
LogP ≤ 5	9.55
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 [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate?

The IUPAC name of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate (CID 134720314) is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate.

What is the SMILES notation for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate?

The canonical SMILES for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OCC(CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate?

The InChIKey is BBPSBGCUJWCRIY-VGWNMHQYSA-N. The full InChI is InChI=1S/C49H78O10/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/h5,7,11,13,17-18,20-21,23-25,27-29,32,34,42-43,46-50,53-55H,3-4,6,8-10,12,14-16,19,22,26,30-31,33,35-41H2,1-2H3/b7-5+,13-11+,18-17+,21-20+,24-23+,28-25+,29-27+,34-32+/t42?,43-,46+,47?,48?,49-/m0/s1.

What are the key properties of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate?

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate has a molecular weight of 827.15 g/mol, XLogP of 9.55, 35 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoate is sourced from PubChem (CID 134720314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).