(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide

C70H131NO8 — CID 138162875

About (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide (PubChem CID 138162875) has the molecular formula C70H131NO8 and a molecular weight of 1114.82 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide
• PubChem CID: 138162875
• Molecular Formula: C70H131NO8
• Molecular Weight: 1114.82 g/mol
• Exact Mass: 1113.99
• IUPAC Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide
• SMILES: CCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-66(74)71-63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)64(73)59-57-55-53-51-49-47-45-43-41-22-20-18-16-14-12-10-8-6-4-2/h30-31,41,43,49,51,57,59,63-65,67-70,72-73,75-77H,3-29,32-40,42,44-48,50,52-56,58,60-62H2,1-2H3,(H,71,74)/b31-30-,43-41+,51-49+,59-57+
• InChIKey: GPZBLWSEFUARBK-RCUBDOAWSA-N
• XLogP: 18.42
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 60
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.82
LogP ≤ 5	18.42
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-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide (CID 138162875) is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide is CCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide?

The InChIKey is GPZBLWSEFUARBK-RCUBDOAWSA-N. The full InChI is InChI=1S/C70H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-66(74)71-63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)64(73)59-57-55-53-51-49-47-45-43-41-22-20-18-16-14-12-10-8-6-4-2/h30-31,41,43,49,51,57,59,63-65,67-70,72-73,75-77H,3-29,32-40,42,44-48,50,52-56,58,60-62H2,1-2H3,(H,71,74)/b31-30-,43-41+,51-49+,59-57+.

What are the key properties of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide?

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide has a molecular weight of 1114.82 g/mol, XLogP of 18.42, 60 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8,12-trien-2-yl]tetracont-21-enamide is sourced from PubChem (CID 138162875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).