(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide

C55H107NO8 — CID 138242831

About (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide

(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide (PubChem CID 138242831) has the molecular formula C55H107NO8 and a molecular weight of 910.46 g/mol. Its IUPAC name is (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide
• PubChem CID: 138242831
• Molecular Formula: C55H107NO8
• Molecular Weight: 910.46 g/mol
• Exact Mass: 909.80
• IUPAC Name: (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H107NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-51(59)56-48(47-63-55-54(62)53(61)52(60)50(46-57)64-55)49(58)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h25-26,48-50,52-55,57-58,60-62H,3-24,27-47H2,1-2H3,(H,56,59)/b26-25-
• InChIKey: QEELVMDLHZUWSJ-QPLCGJKRSA-N
• XLogP: 13.24
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.46
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide?

The IUPAC name of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide (CID 138242831) is (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide.

What is the SMILES notation for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide?

The canonical SMILES for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide?

The InChIKey is QEELVMDLHZUWSJ-QPLCGJKRSA-N. The full InChI is InChI=1S/C55H107NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-51(59)56-48(47-63-55-54(62)53(61)52(60)50(46-57)64-55)49(58)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h25-26,48-50,52-55,57-58,60-62H,3-24,27-47H2,1-2H3,(H,56,59)/b26-25-.

What are the key properties of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide?

(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide has a molecular weight of 910.46 g/mol, XLogP of 13.24, 48 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]heptacos-12-enamide is sourced from PubChem (CID 138242831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).