[(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate

C₄₆H₈₄O₆ — CID 157006390

About [(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate

[(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 157006390) has the molecular formula C₄₆H₈₄O₆ and a molecular weight of 733.17 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate
• PubChem CID: 157006390
• Molecular Formula: C₄₆H₈₄O₆
• Molecular Weight: 733.17 g/mol
• Exact Mass: 732.63
• IUPAC Name: [(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate
• SMILES: CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C46H84O6/c1-4-6-30-36-43(48)37-32-27-23-19-17-21-24-28-33-38-45(49)51-41-44(40-47)52-46(50)39-34-29-25-20-16-14-12-10-8-7-9-11-13-15-18-22-26-31-35-42(3)5-2/h6,23,27,30,32,37,42-44,47-48H,4-5,7-22,24-26,28-29,31,33-36,38-41H2,1-3H3/b27-23+,30-6+,37-32+/t42?,43?,44-/m0/s1
• InChIKey: YJLGJFIHTMLERZ-DRZOHJLCSA-N
• XLogP: 12.84
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.17
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate (CID 157006390) is [(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate?

The InChIKey is YJLGJFIHTMLERZ-DRZOHJLCSA-N. The full InChI is InChI=1S/C46H84O6/c1-4-6-30-36-43(48)37-32-27-23-19-17-21-24-28-33-38-45(49)51-41-44(40-47)52-46(50)39-34-29-25-20-16-14-12-10-8-7-9-11-13-15-18-22-26-31-35-42(3)5-2/h6,23,27,30,32,37,42-44,47-48H,4-5,7-22,24-26,28-29,31,33-36,38-41H2,1-3H3/b27-23+,30-6+,37-32+/t42?,43?,44-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate?

[(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 733.17 g/mol, XLogP of 12.84, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 157006390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157006390 — identifiers, structure, computed properties (public domain)

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