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

C61H117NO8 — CID 138283442

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

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]heptacos-12-enamide (PubChem CID 138283442) has the molecular formula C61H117NO8 and a molecular weight of 992.61 g/mol. Its IUPAC name is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]heptacos-12-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]heptacos-12-enamide
• PubChem CID: 138283442
• Molecular Formula: C61H117NO8
• Molecular Weight: 992.61 g/mol
• Exact Mass: 991.88
• IUPAC Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]heptacos-12-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H117NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,48,50,54-56,58-61,63-64,66-68H,3-28,30,32-47,49,51-53H2,1-2H3,(H,62,65)/b31-29-,50-48+
• InChIKey: VTSDKAIXTCSNHG-IGTKXGNASA-N
• XLogP: 15.36
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 53
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.61
LogP ≤ 5	15.36
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-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]heptacos-12-enamide?

The IUPAC name of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]heptacos-12-enamide (CID 138283442) is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]heptacos-12-enamide.

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

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

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

The InChIKey is VTSDKAIXTCSNHG-IGTKXGNASA-N. The full InChI is InChI=1S/C61H117NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,48,50,54-56,58-61,63-64,66-68H,3-28,30,32-47,49,51-53H2,1-2H3,(H,62,65)/b31-29-,50-48+.

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

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]heptacos-12-enamide has a molecular weight of 992.61 g/mol, XLogP of 15.36, 53 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]heptacos-12-enamide is sourced from PubChem (CID 138283442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).