[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate

C43H74O10 — CID 134746440

About [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate (PubChem CID 134746440) has the molecular formula C43H74O10 and a molecular weight of 751.06 g/mol. Its IUPAC name is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate
• PubChem CID: 134746440
• Molecular Formula: C43H74O10
• Molecular Weight: 751.06 g/mol
• Exact Mass: 750.53
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,10,12-16,36-37,40-44,47-49H,3-5,7,9,11,17-35H2,1-2H3/b8-6+,12-10+,15-13+,16-14+/t36?,37-,40+,41?,42?,43-/m0/s1
• InChIKey: LGBKVPDVOBMSBN-TVNGSEIFSA-N
• XLogP: 8.10
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.06
LogP ≤ 5	8.10
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-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate?

The IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate (CID 134746440) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate.

What is the SMILES notation for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate?

The canonical SMILES for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate?

The InChIKey is LGBKVPDVOBMSBN-TVNGSEIFSA-N. The full InChI is InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,10,12-16,36-37,40-44,47-49H,3-5,7,9,11,17-35H2,1-2H3/b8-6+,12-10+,15-13+,16-14+/t36?,37-,40+,41?,42?,43-/m0/s1.

What are the key properties of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate has a molecular weight of 751.06 g/mol, XLogP of 8.10, 33 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-11-enoate is sourced from PubChem (CID 134746440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).