[2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate

C56H106O10 — CID 138190938

About [2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate

[2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate (PubChem CID 138190938) has the molecular formula C56H106O10 and a molecular weight of 939.45 g/mol. Its IUPAC name is [2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate
• PubChem CID: 138190938
• Molecular Formula: C56H106O10
• Molecular Weight: 939.45 g/mol
• Exact Mass: 938.78
• IUPAC Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C56H106O10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-30-32-34-36-38-40-42-44-51(58)63-47-49(48-64-56-55(62)54(61)53(60)50(46-57)66-56)65-52(59)45-43-41-39-37-35-33-31-28-22-20-18-16-14-12-10-8-6-4-2/h20,22,49-50,53-57,60-62H,3-19,21,23-48H2,1-2H3/b22-20-
• InChIKey: JYYYQYQSFGWOAW-XDOYNYLZSA-N
• XLogP: 13.85
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 49
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.45
LogP ≤ 5	13.85
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 [2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate?

The IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate (CID 138190938) is [2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate.

What is the SMILES notation for [2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate?

The canonical SMILES for [2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate?

The InChIKey is JYYYQYQSFGWOAW-XDOYNYLZSA-N. The full InChI is InChI=1S/C56H106O10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-30-32-34-36-38-40-42-44-51(58)63-47-49(48-64-56-55(62)54(61)53(60)50(46-57)66-56)65-52(59)45-43-41-39-37-35-33-31-28-22-20-18-16-14-12-10-8-6-4-2/h20,22,49-50,53-57,60-62H,3-19,21,23-48H2,1-2H3/b22-20-.

What are the key properties of [2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate?

[2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate has a molecular weight of 939.45 g/mol, XLogP of 13.85, 49 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexacosanoate is sourced from PubChem (CID 138190938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).