[(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate

C50H92O10 — CID 134745845

About [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate

[(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate (PubChem CID 134745845) has the molecular formula C50H92O10 and a molecular weight of 853.28 g/mol. Its IUPAC name is [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate
• PubChem CID: 134745845
• Molecular Formula: C50H92O10
• Molecular Weight: 853.28 g/mol
• Exact Mass: 852.67
• IUPAC Name: [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H92O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-46(53)59-43(42-58-50-49(56)48(55)47(54)44(40-51)60-50)41-57-45(52)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h14,16,18,24,43-44,47-51,54-56H,3-13,15,17,19-23,25-42H2,1-2H3/b16-14+,24-18+/t43-,44-,47+,48?,49?,50-/m1/s1
• InChIKey: LAVVKKAQAYLDIR-XDEVGFHYSA-N
• XLogP: 11.28
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.28
LogP ≤ 5	11.28
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 [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate?

The IUPAC name of [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate (CID 134745845) is [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate.

What is the SMILES notation for [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate?

The canonical SMILES for [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate?

The InChIKey is LAVVKKAQAYLDIR-XDEVGFHYSA-N. The full InChI is InChI=1S/C50H92O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-46(53)59-43(42-58-50-49(56)48(55)47(54)44(40-51)60-50)41-57-45(52)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h14,16,18,24,43-44,47-51,54-56H,3-13,15,17,19-23,25-42H2,1-2H3/b16-14+,24-18+/t43-,44-,47+,48?,49?,50-/m1/s1.

What are the key properties of [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate?

[(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate has a molecular weight of 853.28 g/mol, XLogP of 11.28, 42 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate is sourced from PubChem (CID 134745845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).