[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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

C41H60O10 — CID 134743015

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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

[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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (PubChem CID 134743015) has the molecular formula C41H60O10 and a molecular weight of 712.92 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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• PubChem CID: 134743015
• Molecular Formula: C41H60O10
• Molecular Weight: 712.92 g/mol
• Exact Mass: 712.42
• 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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCC/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/C41H60O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-20,22,24,34-35,38-42,45-47H,3-4,21,23,25-33H2,1-2H3/b7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,24-22+/t34?,35-,38+,39?,40?,41-/m0/s1
• InChIKey: KAMWFJKLUZLKSP-ORWYHVMZSA-N
• XLogP: 6.20
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.92
LogP ≤ 5	6.20
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': '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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (CID 134743015) 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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCC/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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The InChIKey is KAMWFJKLUZLKSP-ORWYHVMZSA-N. The full InChI is InChI=1S/C41H60O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-20,22,24,34-35,38-42,45-47H,3-4,21,23,25-33H2,1-2H3/b7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,24-22+/t34?,35-,38+,39?,40?,41-/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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

[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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate has a molecular weight of 712.92 g/mol, XLogP of 6.20, 26 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] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate is sourced from PubChem (CID 134743015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).