[(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate

C53H98O10 — CID 134777363

About [(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate

[(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate (PubChem CID 134777363) has the molecular formula C53H98O10 and a molecular weight of 895.36 g/mol. Its IUPAC name is [(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate
• PubChem CID: 134777363
• Molecular Formula: C53H98O10
• Molecular Weight: 895.36 g/mol
• Exact Mass: 894.72
• IUPAC Name: [(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate
• SMILES: CCCCCCCC/C=C/C/C=C/CCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H98O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49(56)62-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)44-60-48(55)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h18,27,31,33,46-47,50-54,57-59H,3-17,19-26,28-30,32,34-45H2,1-2H3/b27-18+,33-31+/t46-,47-,50+,51?,52?,53-/m1/s1
• InChIKey: WVWJCNRNLLLUCI-LAEIVAEXSA-N
• XLogP: 12.45
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.36
LogP ≤ 5	12.45
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 [(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate?

The IUPAC name of [(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate (CID 134777363) is [(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate.

What is the SMILES notation for [(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate?

The canonical SMILES for [(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate is CCCCCCCC/C=C/C/C=C/CCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate?

The InChIKey is WVWJCNRNLLLUCI-LAEIVAEXSA-N. The full InChI is InChI=1S/C53H98O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49(56)62-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)44-60-48(55)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h18,27,31,33,46-47,50-54,57-59H,3-17,19-26,28-30,32,34-45H2,1-2H3/b27-18+,33-31+/t46-,47-,50+,51?,52?,53-/m1/s1.

What are the key properties of [(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate?

[(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate has a molecular weight of 895.36 g/mol, XLogP of 12.45, 45 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 134777363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).